3-(Trifluoromethyl)pyrazole-4-carboxylic acid - CAS 543739-84-0

Catalog:	BB028624
Product Name:	3-(Trifluoromethyl)pyrazole-4-carboxylic acid
CAS:	543739-84-0
Synonyms:	5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Description:	5-(Trifluoromethyl)-1H-pyrazole-4-carboxylic Acid can be used as heteroaromatic inhibitors of astacin proteinases.
Molecular Weight:	180.08
Molecular Formula:	C5H3F3N2O2
Canonical SMILES:	C1=NNC(=C1C(=O)O)C(F)(F)F
InChI:	InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)
InChI Key:	VHKMTORCXXPIFI-UHFFFAOYSA-N
Boiling Point:	349.9 °C at 760 mmHg
Purity:	95 %
Density:	1.682 g/cm³
LogP:	1.12670

Publication Number	Title	Priority Date
WO-2021107110-A1	Benzimidazole compound or salt thereof, agricultural and horticultural insecticidal and acaricidal agent comprising said compound, and method for using said insecticidal and acaricidal agent	20191128
WO-2020012427-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713
CA-3106438-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713
EP-3820867-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713
US-2021292324-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713

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GHS Hazard Statement:	H301 (98.45%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	194
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.01466183
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	180.01466183
Rotatable Bond Count:	1
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7