(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide

C23H19F3N4O2 — CID 56520397

IUPAC(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NNc3ccc(F)c(F)c3F)c2C)cc1
InChIInChI=1S/C23H19F3N4O2/c1-13-10-15(14(2)30(13)17-4-6-18(32-3)7-5-17)11-16(12-27)23(31)29-28-20-9-8-19(24)21(25)22(20)26/h4-11,28H,1-3H3,(H,29,31)/b16-11-
InChIKeyOKRNBRJJCZJXHG-WJDWOHSUSA-N
MW440.43 g/mol
LogP4.57
Rot. Bonds6

About (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide

(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide (PubChem CID 56520397) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide
PubChem CID56520397
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NNc3ccc(F)c(F)c3F)c2C)cc1
InChIInChI=1S/C23H19F3N4O2/c1-13-10-15(14(2)30(13)17-4-6-18(32-3)7-5-17)11-16(12-27)23(31)29-28-20-9-8-19(24)21(25)22(20)26/h4-11,28H,1-3H3,(H,29,31)/b16-11-
InChIKeyOKRNBRJJCZJXHG-WJDWOHSUSA-N
XLogP4.57
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.57
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': 'halogenated_ring_2', '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

N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(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
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
(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-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide?
The IUPAC name of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide (CID 56520397) is (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide?
The canonical SMILES for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide is COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NNc3ccc(F)c(F)c3F)c2C)cc1.
What is the InChIKey of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide?
The InChIKey is OKRNBRJJCZJXHG-WJDWOHSUSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-13-10-15(14(2)30(13)17-4-6-18(32-3)7-5-17)11-16(12-27)23(31)29-28-20-9-8-19(24)21(25)22(20)26/h4-11,28H,1-3H3,(H,29,31)/b16-11-.
What are the key properties of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide?
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide has a molecular weight of 440.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N'-(2,3,4-trifluorophenyl)prop-2-enehydrazide is sourced from PubChem (CID 56520397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).