N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C24H22ClN3O — CID 2875852

IUPACN-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C24H22ClN3O/c1-15-9-16(2)11-23(10-15)28-17(3)12-19(18(28)4)13-20(14-26)24(29)27-22-7-5-21(25)6-8-22/h5-13H,1-4H3,(H,27,29)
InChIKeyILVGLZMBTWYUSA-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.91
Rot. Bonds4

About N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 2875852) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID2875852
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC NameN-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C24H22ClN3O/c1-15-9-16(2)11-23(10-15)28-17(3)12-19(18(28)4)13-20(14-26)24(29)27-22-7-5-21(25)6-8-22/h5-13H,1-4H3,(H,27,29)
InChIKeyILVGLZMBTWYUSA-UHFFFAOYSA-N
XLogP5.91
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1354739
(E)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126069213
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21234271
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 6294016
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 2875852) is N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc(Cl)cc3)c2C)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is ILVGLZMBTWYUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O/c1-15-9-16(2)11-23(10-15)28-17(3)12-19(18(28)4)13-20(14-26)24(29)27-22-7-5-21(25)6-8-22/h5-13H,1-4H3,(H,27,29).
What are the key properties of N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 403.91 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 2875852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).