5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

C7H6ClF3N2O2 — CID 143292512

IUPAC5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(CC(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C7H6ClF3N2O2/c1-13-5(8)4(6(14)15)3(12-13)2-7(9,10)11/h2H2,1H3,(H,14,15)
InChIKeyIFSDHZWLXZERGQ-UHFFFAOYSA-N
MW242.58 g/mol
LogP1.88
Rot. Bonds2

About 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 143292512) has the molecular formula C7H6ClF3N2O2 and a molecular weight of 242.58 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID143292512
Molecular FormulaC7H6ClF3N2O2
Molecular Weight242.58 g/mol
Exact Mass242.01
IUPAC Name5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(CC(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C7H6ClF3N2O2/c1-13-5(8)4(6(14)15)3(12-13)2-7(9,10)11/h2H2,1H3,(H,14,15)
InChIKeyIFSDHZWLXZERGQ-UHFFFAOYSA-N
XLogP1.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.58
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 143292512) is 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is Cn1nc(CC(F)(F)F)c(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is IFSDHZWLXZERGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O2/c1-13-5(8)4(6(14)15)3(12-13)2-7(9,10)11/h2H2,1H3,(H,14,15).
What are the key properties of 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 242.58 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 143292512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).