2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide

C23H22N4O3 — CID 47495325

IUPAC2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2cn[nH]c2-c2ccccc2)cc1OC
InChIInChI=1S/C23H22N4O3/c1-29-20-9-8-16(12-21(20)30-2)10-11-25-23(28)18(14-24)13-19-15-26-27-22(19)17-6-4-3-5-7-17/h3-9,12-13,15H,10-11H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyKMTAJEUWWIVCKK-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.36
Rot. Bonds8

About 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (PubChem CID 47495325) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
PubChem CID47495325
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2cn[nH]c2-c2ccccc2)cc1OC
InChIInChI=1S/C23H22N4O3/c1-29-20-9-8-16(12-21(20)30-2)10-11-25-23(28)18(14-24)13-19-15-26-27-22(19)17-6-4-3-5-7-17/h3-9,12-13,15H,10-11H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyKMTAJEUWWIVCKK-UHFFFAOYSA-N
XLogP3.36
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 5051715
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74283643
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836180
3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 108836372
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277532

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (CID 47495325) is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is COc1ccc(CCNC(=O)C(C#N)=Cc2cn[nH]c2-c2ccccc2)cc1OC.
What is the InChIKey of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The InChIKey is KMTAJEUWWIVCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-29-20-9-8-16(12-21(20)30-2)10-11-25-23(28)18(14-24)13-19-15-26-27-22(19)17-6-4-3-5-7-17/h3-9,12-13,15H,10-11H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide has a molecular weight of 402.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 47495325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).