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

C20H22N4O — CID 4198925

IUPAC2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESN#CC(=Cc1cn[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)
InChIKeyYGPVBGBYYMWESK-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.82
Rot. Bonds4

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

2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (PubChem CID 4198925) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
PubChem CID4198925
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESN#CC(=Cc1cn[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)
InChIKeyYGPVBGBYYMWESK-UHFFFAOYSA-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'}

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Related Compounds

(E)-2-cyano-N-cyclohexyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 6291228
(Z)-2-cyano-N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 23476689
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-N-cyclohexylprop-2-enamide
CID 8862067
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859437
(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17368984
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (CID 4198925) is 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is N#CC(=Cc1cn[nH]c1-c1ccccc1)C(=O)NC1CCCCCC1.
What is the InChIKey of 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The InChIKey is YGPVBGBYYMWESK-UHFFFAOYSA-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).
What are the key properties of 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
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 2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 4198925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).