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

C12H9F3N2O2 — CID 7017751

IUPAC3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-4-5-17(16-10)7-8-2-1-3-9(6-8)11(18)19/h1-6H,7H2,(H,18,19)
InChIKeyIYMPJPDKJCWPQM-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.65
Rot. Bonds3

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

3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 7017751) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID7017751
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-4-5-17(16-10)7-8-2-1-3-9(6-8)11(18)19/h1-6H,7H2,(H,18,19)
InChIKeyIYMPJPDKJCWPQM-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Pyrazolylbenzoic acid
CID 4738383
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 752171
3-((4-bromo-1H-pyrazol-1-yl)methyl)benzoic acid
CID 661034
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 847409
3-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 1263648
3-(1H-pyrazol-1-yl)benzoic acid
CID 2795546
4-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 6484268
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (CID 7017751) is 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is IYMPJPDKJCWPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)10-4-5-17(16-10)7-8-2-1-3-9(6-8)11(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 270.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 7017751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).