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2-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid

2-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid

CAS: 209917-93-1

Formula: C12H6F3N3O2

SMILES: OC(=O)C1=CC(=NN1C1=CC=CC(=C1)C#N)C(F)(F)F

IUPAC: 1-(3-cyanophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

InChI: InChI=1S/C12H6F3N3O2/c13-12(14,15)10-5-9(11(19)20)18(17-10)8-3-1-2-7(4-8)6-16/h1-5H,(H,19,20)

Composition: C (51.26%), H (2.15%), F (20.27%), N (14.94%), O (11.38%)

Molar Mass: 281.194

Atom Count: 26

Heavy Atom Count: 20

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 281.041210934
Formal Charge 0
FSP3 0.08
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey FQVUSLUPETYVCP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 62.88
Topological Polar Surface Area 78.91
Polarizability 22.86
Ring Count 2
Rotatable Bond Count 3

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