2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid

C13H10ClF3N2O2 — CID 58778052

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H10ClF3N2O2/c1-7-9(14)11(13(15,16)17)18-19(7)10(12(20)21)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,20,21)
InChIKeyNTTYWWSMIBYJDD-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.54
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid (PubChem CID 58778052) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid
PubChem CID58778052
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H10ClF3N2O2/c1-7-9(14)11(13(15,16)17)18-19(7)10(12(20)21)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,20,21)
InChIKeyNTTYWWSMIBYJDD-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid (CID 58778052) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid is Cc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid?
The InChIKey is NTTYWWSMIBYJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-7-9(14)11(13(15,16)17)18-19(7)10(12(20)21)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,20,21).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid has a molecular weight of 318.68 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 58778052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).