4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile

C19H17ClN4O — CID 25197965

IUPAC4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile
SMILESCOc1ccc(N2CC(C#N)=C(N/N=C/c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H17ClN4O/c1-25-18-8-6-17(7-9-18)24-12-15(10-21)19(13-24)23-22-11-14-2-4-16(20)5-3-14/h2-9,11,23H,12-13H2,1H3/b22-11+
InChIKeyOWHXJMWIKMGSOS-SSDVNMTOSA-N
MW352.83 g/mol
LogP3.57
Rot. Bonds5

About 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile

4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile (PubChem CID 25197965) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile
PubChem CID25197965
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile
SMILESCOc1ccc(N2CC(C#N)=C(N/N=C/c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H17ClN4O/c1-25-18-8-6-17(7-9-18)24-12-15(10-21)19(13-24)23-22-11-14-2-4-16(20)5-3-14/h2-9,11,23H,12-13H2,1H3/b22-11+
InChIKeyOWHXJMWIKMGSOS-SSDVNMTOSA-N
XLogP3.57
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile
CID 25198120
N-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 795095
3,4-dichloro-N-[(4-methoxyphenyl)methylideneamino]aniline
CID 110840444
N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide
CID 170856094
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline
CID 4197734
N-[(4-chlorophenyl)methylideneamino]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 4150283
(2R)-2-(4-chlorophenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5393226
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 689244
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2883750
4-N-(4-chlorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methylpyrimidine-2,4-diamine
CID 143789926
1-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003289

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile?
The IUPAC name of 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile (CID 25197965) is 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile.
What is the SMILES notation for 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile?
The canonical SMILES for 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile is COc1ccc(N2CC(C#N)=C(N/N=C/c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile?
The InChIKey is OWHXJMWIKMGSOS-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-25-18-8-6-17(7-9-18)24-12-15(10-21)19(13-24)23-22-11-14-2-4-16(20)5-3-14/h2-9,11,23H,12-13H2,1H3/b22-11+.
What are the key properties of 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile?
4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile has a molecular weight of 352.83 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile is sourced from PubChem (CID 25197965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).