3-Ethyl-4-methyl-1H-pyrazole-5-carboxylic acid - CAS 1094347-64-4

Catalog:	BB002475
Product Name:	3-Ethyl-4-methyl-1H-pyrazole-5-carboxylic acid
CAS:	1094347-64-4
Synonyms:	5-ethyl-4-methyl-1H-pyrazole-3-carboxylic acid

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Computed Properties

IUPAC Name:	5-ethyl-4-methyl-1H-pyrazole-3-carboxylic acid
Description:	3-Ethyl-4-methyl-1H-pyrazole-5-carboxylic acid (CAS# 1094347-64-4 ) is a useful research chemical.
Molecular Weight:	154.17
Molecular Formula:	C7H10N2O2
Canonical SMILES:	CCC1=C(C(=NN1)C(=O)O)C
InChI:	InChI=1S/C7H10N2O2/c1-3-5-4(2)6(7(10)11)9-8-5/h3H2,1-2H3,(H,8,9)(H,10,11)
InChI Key:	MFNJGDMJKJLUGC-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD06735403
LogP:	0.97870

Publication Number	Title	Priority Date
WO-2021005137-A1	Process for the preparation of substituted pyrazole derivatives	20190711
TW-202116762-A	Process for the preparation of substituted pyrazole derivatives	20190711
CA-3013696-A1	5-ethyl-4-methyl-pyrazole-3-carboxamide derivative having activity as agonist of taar	20160317
EP-3430010-A1	5-ethyl-4-methyl-pyrazole-3-carboxamide derivative having activity as agonist of taar	20160317
JP-2019512469-A	5-Ethyl-4-methyl-pyrazole-3-carboxamide derivative having activity as an agonist of TAAR	20160317

PMID	Publication Date	Title	Journal
17804224	20071015	Fluorinated pyrazole acids are agonists of the high affinity niacin receptor GPR109a	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	161
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.074227566
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	154.074227566
Rotatable Bond Count:	2
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3