(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide

C23H20N4O3 — CID 1350456

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C(\C#N)C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C23H20N4O3/c1-15-11-21(27(29)30)9-10-22(15)26-16(2)12-18(17(26)3)13-19(14-24)23(28)25-20-7-5-4-6-8-20/h4-13H,1-3H3,(H,25,28)/b19-13+
InChIKeySFEMSJGWRYVIAM-CPNJWEJPSA-N
MW400.44 g/mol
LogP4.86
Rot. Bonds5

About (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide (PubChem CID 1350456) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
PubChem CID1350456
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C(\C#N)C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C23H20N4O3/c1-15-11-21(27(29)30)9-10-22(15)26-16(2)12-18(17(26)3)13-19(14-24)23(28)25-20-7-5-4-6-8-20/h4-13H,1-3H3,(H,25,28)/b19-13+
InChIKeySFEMSJGWRYVIAM-CPNJWEJPSA-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-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355351
4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1352288
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875748
(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
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1268964
2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 3708250
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 31676499

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide (CID 1350456) is (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide is Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C(\C#N)C(=O)Nc2ccccc2)c1C.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide?
The InChIKey is SFEMSJGWRYVIAM-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15-11-21(27(29)30)9-10-22(15)26-16(2)12-18(17(26)3)13-19(14-24)23(28)25-20-7-5-4-6-8-20/h4-13H,1-3H3,(H,25,28)/b19-13+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-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 (E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide is sourced from PubChem (CID 1350456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).