3-Methylpyrazole-4-carbaldehyde - CAS 112758-40-4

Catalog:	BB003041
Product Name:	3-Methylpyrazole-4-carbaldehyde
CAS:	112758-40-4
Synonyms:	5-methyl-1H-pyrazole-4-carboxaldehyde; 5-methyl-1H-pyrazole-4-carbaldehyde

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-methyl-1H-pyrazole-4-carbaldehyde
Description:	3-Methylpyrazole-4-carbaldehyde (CAS# 112758-40-4) is a useful research chemical.
Molecular Weight:	110.11
Molecular Formula:	C5H6N2O
Canonical SMILES:	CC1=C(C=NN1)C=O
InChI:	InChI=1S/C5H6N2O/c1-4-5(3-8)2-6-7-4/h2-3H,1H3,(H,6,7)
InChI Key:	NWDMGTFNIOCVDU-UHFFFAOYSA-N
Boiling Point:	295.9 °C at 760 mmHg
Density:	1.238 g/cm³
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD01313822
LogP:	0.53060

Publication Number	Title	Priority Date
CN-110734401-A	Process for preparing N unsubstituted-4-formylpyrazoles	20191010
US-2021087180-A1	Modulators of STING (Stimulator of Interferon Genes)	20190925
WO-2021059136-A1	Polyheterocyclic modulators of sting (stimulator of interferon genes)	20190925
US-2020392153-A1	Substituted eneoxindoles and uses thereof	20190523
WO-2020237025-A1	Substituted exo-methylene-oxindoles which are hpk1/map4k1 inhibitors	20190523

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

GHS Hazard Statement:	H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	94.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	110.048012819
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	110.048012819
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1