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

C23H22N4O — CID 40559365

IUPAC(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESCc1ccc([C@H](C)NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccccc2)cc1C
InChIInChI=1S/C23H22N4O/c1-15-9-10-19(11-16(15)2)17(3)26-23(28)20(13-24)12-21-14-25-27-22(21)18-7-5-4-6-8-18/h4-12,14,17H,1-3H3,(H,25,27)(H,26,28)/b20-12+/t17-/m0/s1
InChIKeyCQGUVMLYNIOGAS-RONKMWSCSA-N
MW370.46 g/mol
LogP4.48
Rot. Bonds5

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

(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (PubChem CID 40559365) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
PubChem CID40559365
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESCc1ccc([C@H](C)NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccccc2)cc1C
InChIInChI=1S/C23H22N4O/c1-15-9-10-19(11-16(15)2)17(3)26-23(28)20(13-24)12-21-14-25-27-22(21)18-7-5-4-6-8-18/h4-12,14,17H,1-3H3,(H,25,27)(H,26,28)/b20-12+/t17-/m0/s1
InChIKeyCQGUVMLYNIOGAS-RONKMWSCSA-N
XLogP4.48
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.48
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-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 47495325
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 47079815
(E)-2-cyano-N-cyclohexyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 6291228
2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 4198925
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (CID 40559365) is (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is Cc1ccc([C@H](C)NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccccc2)cc1C.
What is the InChIKey of (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The InChIKey is CQGUVMLYNIOGAS-RONKMWSCSA-N. The full InChI is InChI=1S/C23H22N4O/c1-15-9-10-19(11-16(15)2)17(3)26-23(28)20(13-24)12-21-14-25-27-22(21)18-7-5-4-6-8-18/h4-12,14,17H,1-3H3,(H,25,27)(H,26,28)/b20-12+/t17-/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide has a molecular weight of 370.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 40559365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).