(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

C22H24N6O — CID 55581212

IUPAC(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2-n2cncn2)c(C)n1CC(C)C
InChIInChI=1S/C22H24N6O/c1-15(2)12-27-16(3)9-18(17(27)4)10-19(11-23)22(29)26-20-7-5-6-8-21(20)28-14-24-13-25-28/h5-10,13-15H,12H2,1-4H3,(H,26,29)/b19-10-
InChIKeyVLZDCAMOCDEOTB-GRSHGNNSSA-N
MW388.48 g/mol
LogP3.89
Rot. Bonds6

About (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (PubChem CID 55581212) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
PubChem CID55581212
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2-n2cncn2)c(C)n1CC(C)C
InChIInChI=1S/C22H24N6O/c1-15(2)12-27-16(3)9-18(17(27)4)10-19(11-23)22(29)26-20-7-5-6-8-21(20)28-14-24-13-25-28/h5-10,13-15H,12H2,1-4H3,(H,26,29)/b19-10-
InChIKeyVLZDCAMOCDEOTB-GRSHGNNSSA-N
XLogP3.89
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55360768
2-[[(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 26905688
(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
CID 134059488
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 91942558
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 98819277
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538775
(E)-2-cyano-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
CID 55764130
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 76884327
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 86950846
(Z)-2-cyano-N-(2-methylphenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 52555357
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915377

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (CID 55581212) is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2-n2cncn2)c(C)n1CC(C)C.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is VLZDCAMOCDEOTB-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H24N6O/c1-15(2)12-27-16(3)9-18(17(27)4)10-19(11-23)22(29)26-20-7-5-6-8-21(20)28-14-24-13-25-28/h5-10,13-15H,12H2,1-4H3,(H,26,29)/b19-10-.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 388.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).