4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

C12H8BrF3N2O2 — CID 19620746

IUPAC4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Br)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H8BrF3N2O2/c13-9-6-18(17-10(9)12(14,15)16)5-7-1-3-8(4-2-7)11(19)20/h1-4,6H,5H2,(H,19,20)
InChIKeyINLALRRZTCWTJU-UHFFFAOYSA-N
MW349.11 g/mol
LogP3.41
Rot. Bonds3

About 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 19620746) has the molecular formula C12H8BrF3N2O2 and a molecular weight of 349.11 g/mol. Its IUPAC name is 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID19620746
Molecular FormulaC12H8BrF3N2O2
Molecular Weight349.11 g/mol
Exact Mass347.97
IUPAC Name4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Br)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H8BrF3N2O2/c13-9-6-18(17-10(9)12(14,15)16)5-7-1-3-8(4-2-7)11(19)20/h1-4,6H,5H2,(H,19,20)
InChIKeyINLALRRZTCWTJU-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (CID 19620746) is 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(Br)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is INLALRRZTCWTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2/c13-9-6-18(17-10(9)12(14,15)16)5-7-1-3-8(4-2-7)11(19)20/h1-4,6H,5H2,(H,19,20).
What are the key properties of 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 349.11 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 19620746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).