1,3-Dimethylpyrazol-5(4H)-one - CAS 2749-59-9

Catalog:	BB019592
Product Name:	1,3-Dimethylpyrazol-5(4H)-one
CAS:	2749-59-9
Synonyms:	2,5-dimethyl-4H-pyrazol-3-one; 2,5-dimethyl-4H-pyrazol-3-one

Technical Data

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Computed Properties

IUPAC Name:	2,5-dimethyl-4H-pyrazol-3-one
Description:	1,3-Dimethylpyrazol-5(4H)-one (CAS# 2749-59-9) is a compound useful in organic synthesis.
Molecular Weight:	112.13
Molecular Formula:	C5H8N2O
Canonical SMILES:	CC1=NN(C(=O)C1)C
InChI:	InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
InChI Key:	NDELSWXIAJLWOU-UHFFFAOYSA-N
Boiling Point:	151.7 °C at 760 mmHg
Density:	1.17 g/cm³
Appearance:	Dry powder
MDL:	MFCD09953250
LogP:	-0.40210

Publication Number	Title	Priority Date
JP-2020064325-A	Photosensitive resin composition	20200116
WO-2021079952-A1	Composite copper member	20191025
CN-112441979-A	Compound, dye composition, coloring agent for anodized aluminum, coloring method, and method for producing compound	20190829
KR-20210027130-A	Compound, dye composition, coloring agent for anodic aluminum oxide, coloring method, and method for producing the compound	20190829
CN-110372594-A	The synthetic method of 1,3- dimethyl -1H- pyrazoles -4- formic acid	20190819

PMID	Publication Date	Title	Journal
21361313	20110401	Synthesis of N-confused porphyrin derivatives with a substituted 3-C position	The Journal of organic chemistry

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Related Functional Groups

Pyrazoles

[890092-87-2]
(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole

GHS Hazard Statement:	H302 (75.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P264, P270, P273, P280, P281, P301+P312, P302+P352, P305+P351+P338, P308+P313, P321, P330, P332+P313, P337+P313, P362, P405, and P501
Signal Word:	Warning

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.063662883
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.063662883
Rotatable Bond Count:	0
Topological Polar Surface Area:	32.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3