2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid

C14H10ClF3N2O3 — CID 71162252

IUPAC2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid
SMILESCC(=O)c1c(-c2cc(Cl)ccc2C(=O)O)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H10ClF3N2O3/c1-6(21)11-10(12(14(16,17)18)19-20(11)2)9-5-7(15)3-4-8(9)13(22)23/h3-5H,1-2H3,(H,22,23)
InChIKeyBOXUHLSSHVWUMC-UHFFFAOYSA-N
MW346.69 g/mol
LogP3.66
Rot. Bonds3

About 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid

2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid (PubChem CID 71162252) has the molecular formula C14H10ClF3N2O3 and a molecular weight of 346.69 g/mol. Its IUPAC name is 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid
PubChem CID71162252
Molecular FormulaC14H10ClF3N2O3
Molecular Weight346.69 g/mol
Exact Mass346.03
IUPAC Name2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid
SMILESCC(=O)c1c(-c2cc(Cl)ccc2C(=O)O)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H10ClF3N2O3/c1-6(21)11-10(12(14(16,17)18)19-20(11)2)9-5-7(15)3-4-8(9)13(22)23/h3-5H,1-2H3,(H,22,23)
InChIKeyBOXUHLSSHVWUMC-UHFFFAOYSA-N
XLogP3.66
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid?
The IUPAC name of 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid (CID 71162252) is 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid?
The canonical SMILES for 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid is CC(=O)c1c(-c2cc(Cl)ccc2C(=O)O)c(C(F)(F)F)nn1C.
What is the InChIKey of 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid?
The InChIKey is BOXUHLSSHVWUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3/c1-6(21)11-10(12(14(16,17)18)19-20(11)2)9-5-7(15)3-4-8(9)13(22)23/h3-5H,1-2H3,(H,22,23).
What are the key properties of 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid?
2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid has a molecular weight of 346.69 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 71162252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).