(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

C24H28N6O — CID 86935700

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCCc3nncn3C(C)C)c2C)cc1
InChIInChI=1S/C24H28N6O/c1-16(2)29-15-27-28-23(29)10-11-26-24(31)21(14-25)13-20-12-18(4)30(19(20)5)22-8-6-17(3)7-9-22/h6-9,12-13,15-16H,10-11H2,1-5H3,(H,26,31)/b21-13+
InChIKeyZLBNEBBTZJTFLT-FYJGNVAPSA-N
MW416.53 g/mol
LogP3.84
Rot. Bonds7

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

(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (PubChem CID 86935700) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
PubChem CID86935700
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCCc3nncn3C(C)C)c2C)cc1
InChIInChI=1S/C24H28N6O/c1-16(2)29-15-27-28-23(29)10-11-26-24(31)21(14-25)13-20-12-18(4)30(19(20)5)22-8-6-17(3)7-9-22/h6-9,12-13,15-16H,10-11H2,1-5H3,(H,26,31)/b21-13+
InChIKeyZLBNEBBTZJTFLT-FYJGNVAPSA-N
XLogP3.84
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 86935731
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21234271
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 4809586
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-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227001
(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-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126243438
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (CID 86935700) is (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCCc3nncn3C(C)C)c2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is ZLBNEBBTZJTFLT-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H28N6O/c1-16(2)29-15-27-28-23(29)10-11-26-24(31)21(14-25)13-20-12-18(4)30(19(20)5)22-8-6-17(3)7-9-22/h6-9,12-13,15-16H,10-11H2,1-5H3,(H,26,31)/b21-13+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 416.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 86935700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).