4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid

4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid

CAS: 1322805-15-1

Formula: C5H2F3N3O4

SMILES: OC(=O)C1=NNC(=C1[N+]([O-])=O)C(F)(F)F

IUPAC: 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid

InChI: InChI=1S/C5H2F3N3O4/c6-5(7,8)3-2(11(14)15)1(4(12)13)9-10-3/h(H,9,10)(H,12,13)

Composition: C (26.68%), H (0.90%), F (25.32%), N (18.67%), O (28.43%)

Molar Mass: 225.083

Atom Count: 17

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	224.999740045
Formal Charge	0
FSP3	0.2
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	PSUXBAOGDOGJBK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	38.8
Topological Polar Surface Area	109.12
Polarizability	13.52
Ring Count	1
Rotatable Bond Count	3

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