(E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide

C20H22N4O — CID 844509

IUPAC(E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccccc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C20H22N4O/c21-13-16(20(25)23-18-10-6-1-2-7-11-18)12-17-14-22-24-19(17)15-8-4-3-5-9-15/h3-5,8-9,12,14,18H,1-2,6-7,10-11H2,(H,22,24)(H,23,25)/b16-12+
InChIKeyYGPVBGBYYMWESK-FOWTUZBSSA-N
MW334.42 g/mol
LogP3.82
Rot. Bonds4

About (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide

(E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (PubChem CID 844509) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
PubChem CID844509
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccccc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C20H22N4O/c21-13-16(20(25)23-18-10-6-1-2-7-11-18)12-17-14-22-24-19(17)15-8-4-3-5-9-15/h3-5,8-9,12,14,18H,1-2,6-7,10-11H2,(H,22,24)(H,23,25)/b16-12+
InChIKeyYGPVBGBYYMWESK-FOWTUZBSSA-N
XLogP3.82
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide 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 (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (CID 844509) is (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is N#C/C(=C\c1cn[nH]c1-c1ccccc1)C(=O)NC1CCCCCC1.
What is the InChIKey of (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The InChIKey is YGPVBGBYYMWESK-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H22N4O/c21-13-16(20(25)23-18-10-6-1-2-7-11-18)12-17-14-22-24-19(17)15-8-4-3-5-9-15/h3-5,8-9,12,14,18H,1-2,6-7,10-11H2,(H,22,24)(H,23,25)/b16-12+.
What are the key properties of (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide has a molecular weight of 334.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 844509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).