3,5-Dimethylpyrazole-4-carboxylic Acid - CAS 113808-86-9

Catalog:	BB003231
Product Name:	3,5-Dimethylpyrazole-4-carboxylic Acid
CAS:	113808-86-9
Synonyms:	3,5-dimethyl-1H-pyrazole-4-carboxylic acid; 3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	3,5-dimethyl-1H-pyrazole-4-carboxylic acid
Description:	3,5-Dimethylpyrazole-4-carboxylic Acid (CAS# 113808-86-9) is a useful research chemical.
Molecular Weight:	140.14
Molecular Formula:	C6H8N2O2
Canonical SMILES:	CC1=C(C(=NN1)C)C(=O)O
InChI:	InChI=1S/C6H8N2O2/c1-3-5(6(9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H,9,10)
InChI Key:	IOOWDXMXZBYKLR-UHFFFAOYSA-N
Boiling Point:	368.3 °C at 760 mmHg
Density:	1.321 g/cm³
MDL:	MFCD00159642
LogP:	0.72470

Publication Number	Title	Priority Date
WO-2021174310-A1	Metal organic frameworks	20200306
CN-111040128-A	Closed water-based isocyanate curing agent with dissociable hydrophilic groups and preparation method thereof	20191230
WO-2020210868-A1	Metal organic frameworks and methods of preparation thereof	20190415
WO-2020012427-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713
EP-3820867-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713

PMID	Publication Date	Title	Journal
22933314	20121008	A soft copper(II) porous coordination polymer with unprecedented aqua bridge and selective adsorption properties	Chemistry (Weinheim an der Bergstrasse, Germany)

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-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
[55441-25-3]
1-(2-Cyanophenyl)urea
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

GHS Hazard Statement:	H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P272, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P333+P313, P363, P405, and P501
Signal Word:	Danger

Complexity:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.058577502
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	140.058577502
Rotatable Bond Count:	1
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5