4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

C18H13F3N2O3 — CID 155813475

IUPAC4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CO)c(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)14-3-1-2-12(8-14)16-13(10-24)9-23(22-16)15-6-4-11(5-7-15)17(25)26/h1-9,24H,10H2,(H,25,26)
InChIKeyQDANGIRPLWBBRT-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.75
Rot. Bonds4

About 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 155813475) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID155813475
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CO)c(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)14-3-1-2-12(8-14)16-13(10-24)9-23(22-16)15-6-4-11(5-7-15)17(25)26/h1-9,24H,10H2,(H,25,26)
InChIKeyQDANGIRPLWBBRT-UHFFFAOYSA-N
XLogP3.75
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 10982289
4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416012
2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 10972315
2-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 11004574
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-phenylacetamide
CID 11827067
N,N-dimethyl-2-[3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 11784017
[3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 172896060
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982
2-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117130740
1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 61264904
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 155808729

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (CID 155813475) is 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(CO)c(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is QDANGIRPLWBBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c19-18(20,21)14-3-1-2-12(8-14)16-13(10-24)9-23(22-16)15-6-4-11(5-7-15)17(25)26/h1-9,24H,10H2,(H,25,26).
What are the key properties of 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 362.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155813475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).