2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid

C11H9F3N2O2 — CID 66738528

IUPAC2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid
SMILESO=C(O)C1=CN(c2ccccc2)NC1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)9-8(10(17)18)6-16(15-9)7-4-2-1-3-5-7/h1-6,9,15H,(H,17,18)
InChIKeyBCXWWEJHQWYWIL-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.91
Rot. Bonds2

About 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid

2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid (PubChem CID 66738528) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid
PubChem CID66738528
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid
SMILESO=C(O)C1=CN(c2ccccc2)NC1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)9-8(10(17)18)6-16(15-9)7-4-2-1-3-5-7/h1-6,9,15H,(H,17,18)
InChIKeyBCXWWEJHQWYWIL-UHFFFAOYSA-N
XLogP1.91
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid
CID 141004202
7-fluoro-6-methyl-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid
CID 142820736
1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634
strontium;benzoic acid;hydride
CID 173012916
(3S)-1-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 122677958
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid
CID 162786476
phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
CID 15651888
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
1-phenyl-2-(trifluoromethyl)pyrrolidine
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2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid
CID 125476108

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid (CID 66738528) is 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid is O=C(O)C1=CN(c2ccccc2)NC1C(F)(F)F.
What is the InChIKey of 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid?
The InChIKey is BCXWWEJHQWYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)9-8(10(17)18)6-16(15-9)7-4-2-1-3-5-7/h1-6,9,15H,(H,17,18).
What are the key properties of 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid?
2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid has a molecular weight of 258.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 66738528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).