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

C9H10ClF3N2O2 — CID 61271859

IUPAC1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCCn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C9H10ClF3N2O2/c1-2-3-4-15-7(10)5(8(16)17)6(14-15)9(11,12)13/h2-4H2,1H3,(H,16,17)
InChIKeyDTDJHXNPEHIDCR-UHFFFAOYSA-N
MW270.64 g/mol
LogP3.05
Rot. Bonds4

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

1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 61271859) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID61271859
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCCn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C9H10ClF3N2O2/c1-2-3-4-15-7(10)5(8(16)17)6(14-15)9(11,12)13/h2-4H2,1H3,(H,16,17)
InChIKeyDTDJHXNPEHIDCR-UHFFFAOYSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 61271859) is 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CCCCn1nc(C(F)(F)F)c(C(=O)O)c1Cl.
What is the InChIKey of 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DTDJHXNPEHIDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2/c1-2-3-4-15-7(10)5(8(16)17)6(14-15)9(11,12)13/h2-4H2,1H3,(H,16,17).
What are the key properties of 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 270.64 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 61271859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).