4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide

C15H16N4O — CID 118526846

IUPAC4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide
SMILESN#Cc1cnn(C(=O)NCCCCc2ccccc2)c1
InChIInChI=1S/C15H16N4O/c16-10-14-11-18-19(12-14)15(20)17-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,20)
InChIKeyPEGSVZCGVFZWOF-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.34
Rot. Bonds5

About 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide

4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide (PubChem CID 118526846) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide
PubChem CID118526846
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide
SMILESN#Cc1cnn(C(=O)NCCCCc2ccccc2)c1
InChIInChI=1S/C15H16N4O/c16-10-14-11-18-19(12-14)15(20)17-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,20)
InChIKeyPEGSVZCGVFZWOF-UHFFFAOYSA-N
XLogP2.34
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide?
The IUPAC name of 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide (CID 118526846) is 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide.
What is the SMILES notation for 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide?
The canonical SMILES for 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide is N#Cc1cnn(C(=O)NCCCCc2ccccc2)c1.
What is the InChIKey of 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide?
The InChIKey is PEGSVZCGVFZWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c16-10-14-11-18-19(12-14)15(20)17-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,20).
What are the key properties of 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide?
4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-phenylbutyl)pyrazole-1-carboxamide is sourced from PubChem (CID 118526846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).