(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide

C23H21N3O2 — CID 1351431

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H21N3O2/c1-16-13-18(17(2)26(16)21-7-5-4-6-8-21)14-19(15-24)23(27)25-20-9-11-22(28-3)12-10-20/h4-14H,1-3H3,(H,25,27)/b19-14-
InChIKeyWQRRGTULMAIZJJ-RGEXLXHISA-N
MW371.44 g/mol
LogP4.65
Rot. Bonds5

About (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1351431) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID1351431
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H21N3O2/c1-16-13-18(17(2)26(16)21-7-5-4-6-8-21)14-19(15-24)23(27)25-20-9-11-22(28-3)12-10-20/h4-14H,1-3H3,(H,25,27)/b19-14-
InChIKeyWQRRGTULMAIZJJ-RGEXLXHISA-N
XLogP4.65
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 4318472
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 1351431) is (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is WQRRGTULMAIZJJ-RGEXLXHISA-N. The full InChI is InChI=1S/C23H21N3O2/c1-16-13-18(17(2)26(16)21-7-5-4-6-8-21)14-19(15-24)23(27)25-20-9-11-22(28-3)12-10-20/h4-14H,1-3H3,(H,25,27)/b19-14-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 371.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1351431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).