5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C6H4ClF3N2O2 — CID 2773806

IUPAC5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChIKeyIKGVBNQPAJOSFP-UHFFFAOYSA-N
MW228.56 g/mol
LogP1.79
Rot. Bonds1

About 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 2773806) has the molecular formula C6H4ClF3N2O2 and a molecular weight of 228.56 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID2773806
Molecular FormulaC6H4ClF3N2O2
Molecular Weight228.56 g/mol
Exact Mass227.99
IUPAC Name5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChIKeyIKGVBNQPAJOSFP-UHFFFAOYSA-N
XLogP1.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.56
LogP ≤ 51.79
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-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 2773806) is 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IKGVBNQPAJOSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14).
What are the key properties of 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 228.56 g/mol, XLogP of 1.79, 1 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-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2773806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).