(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide

C24H27N5O — CID 9187595

IUPAC(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccnn3C(C)C)c2C)c1C
InChIInChI=1S/C24H27N5O/c1-15(2)29-23(10-11-26-29)28-17(4)12-20(19(28)6)13-21(14-25)24(30)27-22-9-7-8-16(3)18(22)5/h7-13,15H,1-6H3,(H,27,30)/b21-13+
InChIKeyJDFCUWHBNRSABF-FYJGNVAPSA-N
MW401.51 g/mol
LogP5.03
Rot. Bonds5

About (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide (PubChem CID 9187595) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
PubChem CID9187595
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccnn3C(C)C)c2C)c1C
InChIInChI=1S/C24H27N5O/c1-15(2)29-23(10-11-26-29)28-17(4)12-20(19(28)6)13-21(14-25)24(30)27-22-9-7-8-16(3)18(22)5/h7-13,15H,1-6H3,(H,27,30)/b21-13+
InChIKeyJDFCUWHBNRSABF-FYJGNVAPSA-N
XLogP5.03
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropyl-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187527
2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 4056707
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126212890
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1268964
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 1355147
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide (CID 9187595) is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccnn3C(C)C)c2C)c1C.
What is the InChIKey of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide?
The InChIKey is JDFCUWHBNRSABF-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H27N5O/c1-15(2)29-23(10-11-26-29)28-17(4)12-20(19(28)6)13-21(14-25)24(30)27-22-9-7-8-16(3)18(22)5/h7-13,15H,1-6H3,(H,27,30)/b21-13+.
What are the key properties of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide?
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 9187595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).