2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide

C23H20N4O3 — CID 2875748

IUPAC2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c1
InChIInChI=1S/C23H20N4O3/c1-15-5-4-6-20(11-15)25-23(28)19(14-24)13-18-12-16(2)26(17(18)3)21-7-9-22(10-8-21)27(29)30/h4-13H,1-3H3,(H,25,28)
InChIKeyPNOIVJCHAICQLA-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.86
Rot. Bonds5

About 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 2875748) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
PubChem CID2875748
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c1
InChIInChI=1S/C23H20N4O3/c1-15-5-4-6-20(11-15)25-23(28)19(14-24)13-18-12-16(2)26(17(18)3)21-7-9-22(10-8-21)27(29)30/h4-13H,1-3H3,(H,25,28)
InChIKeyPNOIVJCHAICQLA-UHFFFAOYSA-N
XLogP4.86
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355351
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 45042604
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 31676499
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(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-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1352288
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1350456

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide (CID 2875748) is 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c1.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is PNOIVJCHAICQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15-5-4-6-20(11-15)25-23(28)19(14-24)13-18-12-16(2)26(17(18)3)21-7-9-22(10-8-21)27(29)30/h4-13H,1-3H3,(H,25,28).
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2875748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).