(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide

C24H27N5O — CID 98819277

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccc(-n3cccn3)cc2)c(C)n1CC(C)C
InChIInChI=1S/C24H27N5O/c1-17(2)16-28-18(3)12-21(19(28)4)13-22(14-25)24(30)26-15-20-6-8-23(9-7-20)29-11-5-10-27-29/h5-13,17H,15-16H2,1-4H3,(H,26,30)/b22-13+
InChIKeyNHAVEWVVSORIPP-LPYMAVHISA-N
MW401.51 g/mol
LogP4.17
Rot. Bonds7

About (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 98819277) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
PubChem CID98819277
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccc(-n3cccn3)cc2)c(C)n1CC(C)C
InChIInChI=1S/C24H27N5O/c1-17(2)16-28-18(3)12-21(19(28)4)13-22(14-25)24(30)26-15-20-6-8-23(9-7-20)29-11-5-10-27-29/h5-13,17H,15-16H2,1-4H3,(H,26,30)/b22-13+
InChIKeyNHAVEWVVSORIPP-LPYMAVHISA-N
XLogP4.17
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.17
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-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111470987
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 40820136
(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
(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
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 91942558
2-[[(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 26905688
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915265
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915420
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915398

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (CID 98819277) is (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccc(-n3cccn3)cc2)c(C)n1CC(C)C.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is NHAVEWVVSORIPP-LPYMAVHISA-N. The full InChI is InChI=1S/C24H27N5O/c1-17(2)16-28-18(3)12-21(19(28)4)13-22(14-25)24(30)26-15-20-6-8-23(9-7-20)29-11-5-10-27-29/h5-13,17H,15-16H2,1-4H3,(H,26,30)/b22-13+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 4.17, 7 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-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 98819277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).