1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid

C15H15N3O3 — CID 15407387

IUPAC1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid
SMILESCCCCOc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIInChI=1S/C15H15N3O3/c1-2-3-6-21-14-5-4-13(7-11(14)8-16)18-10-12(9-17-18)15(19)20/h4-5,7,9-10H,2-3,6H2,1H3,(H,19,20)
InChIKeyIVXGLGYDWAUQOP-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.62
Rot. Bonds6

About 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid

1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid (PubChem CID 15407387) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid
PubChem CID15407387
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid
SMILESCCCCOc1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIInChI=1S/C15H15N3O3/c1-2-3-6-21-14-5-4-13(7-11(14)8-16)18-10-12(9-17-18)15(19)20/h4-5,7,9-10H,2-3,6H2,1H3,(H,19,20)
InChIKeyIVXGLGYDWAUQOP-UHFFFAOYSA-N
XLogP2.62
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-butoxy-3-cyanophenyl)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-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid (CID 15407387) is 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid is CCCCOc1ccc(-n2cc(C(=O)O)cn2)cc1C#N.
What is the InChIKey of 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid?
The InChIKey is IVXGLGYDWAUQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-3-6-21-14-5-4-13(7-11(14)8-16)18-10-12(9-17-18)15(19)20/h4-5,7,9-10H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid?
1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 15407387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).