N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide

C24H22N4O3 — CID 55341721

IUPACN'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NNC(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C24H22N4O3/c1-16-13-19(17(2)28(16)21-9-11-22(31-3)12-10-21)14-20(15-25)24(30)27-26-23(29)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,26,29)(H,27,30)/b20-14+
InChIKeyFAVJAEKPGSPGBF-XSFVSMFZSA-N
MW414.47 g/mol
LogP3.47
Rot. Bonds5

About N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide

N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide (PubChem CID 55341721) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
PubChem CID55341721
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NNC(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C24H22N4O3/c1-16-13-19(17(2)28(16)21-9-11-22(31-3)12-10-21)14-20(15-25)24(30)27-26-23(29)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,26,29)(H,27,30)/b20-14+
InChIKeyFAVJAEKPGSPGBF-XSFVSMFZSA-N
XLogP3.47
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide
CID 56520397
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170914281
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide?
The IUPAC name of N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide (CID 55341721) is N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide.
What is the SMILES notation for N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide?
The canonical SMILES for N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NNC(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide?
The InChIKey is FAVJAEKPGSPGBF-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-13-19(17(2)28(16)21-9-11-22(31-3)12-10-21)14-20(15-25)24(30)27-26-23(29)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,26,29)(H,27,30)/b20-14+.
What are the key properties of N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide?
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide has a molecular weight of 414.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 55341721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).