3,5-Dimethyl-1-phenylpyrazole - CAS 1131-16-4

Catalog:	BB003103
Product Name:	3,5-Dimethyl-1-phenylpyrazole
CAS:	1131-16-4
Synonyms:	3,5-dimethyl-1-phenylpyrazole; 3,5-dimethyl-1-phenylpyrazole

Technical Data

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Computed Properties

IUPAC Name:	3,5-dimethyl-1-phenylpyrazole
Description:	3,5-Dimethyl-1-phenylpyrazole (CAS# 1131-16-4) is a reactant used in the synthesis of hedgehog enzyme inhibitors SANT-1 and GANT-61 as anticancer agents.
Molecular Weight:	172.23
Molecular Formula:	C11H12N2
Canonical SMILES:	CC1=CC(=NN1C2=CC=CC=C2)C
InChI:	InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChI Key:	ULPMPUPEFBDQQA-UHFFFAOYSA-N
Boiling Point:	272.5 °C at 760 mmHg
Density:	1.03 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00020728
LogP:	2.48910

Publication Number	Title	Priority Date
JP-2021150561-A	Abrasive and polishing method	20200323
WO-2021109057-A1	Long-afterglow luminescent organic microspheres, and method for preparation thereof and application thereof	20191205
WO-2021109059-A1	Long-afterglow luminescent styrene polymer microsphere, preparation method therefor and application thereof	20191205
WO-2020262628-A1	Polishing composition using polishing particles containing basic substance and having high water affinity	20190627
WO-2020252760-A1	Controllable long persistent luminescent material	20190621

PMID	Publication Date	Title	Journal
21587838	20100609	4-{[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl-idene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one	Acta crystallographica. Section E, Structure reports online
20380438	20100505	Intramolecular pi-stacking in a phenylpyrazole-based iridium complex and its use in light-emitting electrochemical cells	Journal of the American Chemical Society
21203006	20080709	Dichloridobis(3,5-dimethyl-1H-pyrazol-4-amine-κN)cobalt(II)	Acta crystallographica. Section E, Structure reports online
12210778	20020501	Synthesis and antitumor evaluation of new polysubstituted thiazole and derived thiazolo[4, 5-d]pyrimidine systems	Archiv der Pharmazie

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Related Functional Groups

Pyrazoles

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[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
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GHS Hazard Statement:	H302 (95.12%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.100048391
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.100048391
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7