1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid

C9H13ClN2O2 — CID 3791012

IUPAC1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid
SMILESCCCCn1nc(C)c(C(=O)O)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-3-4-5-12-8(10)7(9(13)14)6(2)11-12/h3-5H2,1-2H3,(H,13,14)
InChIKeyVTLWIDDZVIOQSV-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.34
Rot. Bonds4

About 1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid

1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid (PubChem CID 3791012) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid
PubChem CID3791012
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid
SMILESCCCCn1nc(C)c(C(=O)O)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-3-4-5-12-8(10)7(9(13)14)6(2)11-12/h3-5H2,1-2H3,(H,13,14)
InChIKeyVTLWIDDZVIOQSV-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-butyl-5-chloro-3-methylpyrazole-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-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid (CID 3791012) is 1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid is CCCCn1nc(C)c(C(=O)O)c1Cl.
What is the InChIKey of 1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid?
The InChIKey is VTLWIDDZVIOQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-4-5-12-8(10)7(9(13)14)6(2)11-12/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid?
1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid has a molecular weight of 216.67 g/mol, XLogP of 2.34, 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-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3791012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).