1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid

C12H8F4N2O3 — CID 122691854

IUPAC1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1C(O)(F)C(F)(F)F
InChIInChI=1S/C12H8F4N2O3/c13-11(21,12(14,15)16)9-8(10(19)20)6-18(17-9)7-4-2-1-3-5-7/h1-6,21H,(H,19,20)
InChIKeyHQBMGPCOYXDORW-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.25
Rot. Bonds3

About 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid

1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid (PubChem CID 122691854) has the molecular formula C12H8F4N2O3 and a molecular weight of 304.20 g/mol. Its IUPAC name is 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid
PubChem CID122691854
Molecular FormulaC12H8F4N2O3
Molecular Weight304.20 g/mol
Exact Mass304.05
IUPAC Name1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1C(O)(F)C(F)(F)F
InChIInChI=1S/C12H8F4N2O3/c13-11(21,12(14,15)16)9-8(10(19)20)6-18(17-9)7-4-2-1-3-5-7/h1-6,21H,(H,19,20)
InChIKeyHQBMGPCOYXDORW-UHFFFAOYSA-N
XLogP2.25
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
CID 163934460
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1-phenylpyrazole-4-carboxylic acid
CID 135736470
3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 69097813
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
CID 69067763
2-N-[1-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]ethenyl]propane-1,2-diamine
CID 143614986
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
CID 174620569
3-O-benzyl 1-O-methyl (2R)-2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate
CID 68994121
1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 154461777

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid (CID 122691854) is 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2)nc1C(O)(F)C(F)(F)F.
What is the InChIKey of 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid?
The InChIKey is HQBMGPCOYXDORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O3/c13-11(21,12(14,15)16)9-8(10(19)20)6-18(17-9)7-4-2-1-3-5-7/h1-6,21H,(H,19,20).
What are the key properties of 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid?
1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid has a molecular weight of 304.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 122691854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).