5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C13H10ClF3N2O2 — CID 63272194

IUPAC5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccccc1Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C13H10ClF3N2O2/c1-7-4-2-3-5-8(7)6-19-11(14)9(12(20)21)10(18-19)13(15,16)17/h2-5H,6H2,1H3,(H,20,21)
InChIKeyMLBHPCCGFYFCED-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.61
Rot. Bonds3

About 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 63272194) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID63272194
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccccc1Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C13H10ClF3N2O2/c1-7-4-2-3-5-8(7)6-19-11(14)9(12(20)21)10(18-19)13(15,16)17/h2-5H,6H2,1H3,(H,20,21)
InChIKeyMLBHPCCGFYFCED-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 63272194) is 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccccc1Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is MLBHPCCGFYFCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-7-4-2-3-5-8(7)6-19-11(14)9(12(20)21)10(18-19)13(15,16)17/h2-5H,6H2,1H3,(H,20,21).
What are the key properties of 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 318.68 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63272194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).