4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

C13H11F3N2O2 — CID 948672

IUPAC4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESCc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-6-11(13(14,15)16)17-18(8)7-9-2-4-10(5-3-9)12(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeySKAXAMCEFUXCJM-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.96
Rot. Bonds3

About 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 948672) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID948672
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESCc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-6-11(13(14,15)16)17-18(8)7-9-2-4-10(5-3-9)12(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeySKAXAMCEFUXCJM-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (CID 948672) is 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is SKAXAMCEFUXCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-6-11(13(14,15)16)17-18(8)7-9-2-4-10(5-3-9)12(19)20/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 284.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 948672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).