3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid

C9H15N3O2 — CID 19847523

IUPAC3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCCCCNc1n[nH]c(C)c1C(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-4-5-10-8-7(9(13)14)6(2)11-12-8/h3-5H2,1-2H3,(H,13,14)(H2,10,11,12)
InChIKeyMNPDHOPSVJIGEP-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.63
Rot. Bonds5

About 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid

3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 19847523) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID19847523
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCCCCNc1n[nH]c(C)c1C(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-4-5-10-8-7(9(13)14)6(2)11-12-8/h3-5H2,1-2H3,(H,13,14)(H2,10,11,12)
InChIKeyMNPDHOPSVJIGEP-UHFFFAOYSA-N
XLogP1.63
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(butylamino)-5-methyl-1H-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 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid (CID 19847523) is 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid is CCCCNc1n[nH]c(C)c1C(=O)O.
What is the InChIKey of 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is MNPDHOPSVJIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-4-5-10-8-7(9(13)14)6(2)11-12-8/h3-5H2,1-2H3,(H,13,14)(H2,10,11,12).
What are the key properties of 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid?
3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 197.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 19847523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).