3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C12H9F3N2O3 — CID 135330951

IUPAC3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(C(F)(F)F)cc2CO)c1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)10-5-9(6-18)17(16-10)8-3-1-2-7(4-8)11(19)20/h1-5,18H,6H2,(H,19,20)
InChIKeyPDMWXVBVWUOSMG-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.08
Rot. Bonds3

About 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 135330951) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID135330951
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(C(F)(F)F)cc2CO)c1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)10-5-9(6-18)17(16-10)8-3-1-2-7(4-8)11(19)20/h1-5,18H,6H2,(H,19,20)
InChIKeyPDMWXVBVWUOSMG-UHFFFAOYSA-N
XLogP2.08
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-diethylpyrazol-1-yl)benzoic acid
CID 82695411
1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 175108225
1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
CID 89388222
1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
CID 174493330
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67498710
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816295
1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 175579436
N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-(hydroxymethyl)phenyl]propanamide
CID 151843760

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 135330951) is 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc(C(F)(F)F)cc2CO)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is PDMWXVBVWUOSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)10-5-9(6-18)17(16-10)8-3-1-2-7(4-8)11(19)20/h1-5,18H,6H2,(H,19,20).
What are the key properties of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 286.21 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135330951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).