(4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile

C29H34Cl2N4 — CID 130444204

IUPAC(4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile
SMILESC=CC/C=c1/c(C#N)nn(C(C)c2ccc(Cl)cc2Cl)/c1=C/CC1=CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H34Cl2N4/c1-3-4-10-26-28(20-32)33-35(21(2)25-13-12-23(30)19-27(25)31)29(26)14-11-22-15-17-34(18-16-22)24-8-6-5-7-9-24/h3,10,12-15,19,21,24H,1,4-9,11,16-18H2,2H3/b26-10-,29-14+
InChIKeyLIBWJONXCXWLLI-RLMBFYTJSA-N
MW509.53 g/mol
LogP6.16
Rot. Bonds7

About (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile

(4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile (PubChem CID 130444204) has the molecular formula C29H34Cl2N4 and a molecular weight of 509.53 g/mol. Its IUPAC name is (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name(4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile
PubChem CID130444204
Molecular FormulaC29H34Cl2N4
Molecular Weight509.53 g/mol
Exact Mass508.22
IUPAC Name(4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile
SMILESC=CC/C=c1/c(C#N)nn(C(C)c2ccc(Cl)cc2Cl)/c1=C/CC1=CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H34Cl2N4/c1-3-4-10-26-28(20-32)33-35(21(2)25-13-12-23(30)19-27(25)31)29(26)14-11-22-15-17-34(18-16-22)24-8-6-5-7-9-24/h3,10,12-15,19,21,24H,1,4-9,11,16-18H2,2H3/b26-10-,29-14+
InChIKeyLIBWJONXCXWLLI-RLMBFYTJSA-N
XLogP6.16
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile with MolForge

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Related Compounds

(4-chlorophenyl)(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 17020341
1-[(2,4-Dichlorophenyl)methyl]-3,5-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-5,6-dihydroindazole
CID 89665684
1-[(2,4-Dichlorophenyl)methyl]-4,5-dimethylidenepyrazole;ethane
CID 143191990
(2S)-2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile
CID 1519958
(2R)-2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile
CID 1519959
[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl](2-methylphenyl)acetonitrile
CID 5295022
(2R)-2-(4-chlorophenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
CID 7356996
(2S)-2-(4-chlorophenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
CID 7356997
(4-chlorophenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 16473193
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,4-dichlorophenyl)ethanimine
CID 23761532
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(2,4-dichlorophenyl)ethanimine
CID 23824068
1-[(1E)-2-(2,4-dichlorophenyl)-1-azaprop-1-enyl]-4-[(4-chlorophenyl)methyl]pip erazine
CID 24211037

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile?
The IUPAC name of (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile (CID 130444204) is (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile.
What is the SMILES notation for (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile?
The canonical SMILES for (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile is C=CC/C=c1/c(C#N)nn(C(C)c2ccc(Cl)cc2Cl)/c1=C/CC1=CCN(C2CCCCC2)CC1.
What is the InChIKey of (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile?
The InChIKey is LIBWJONXCXWLLI-RLMBFYTJSA-N. The full InChI is InChI=1S/C29H34Cl2N4/c1-3-4-10-26-28(20-32)33-35(21(2)25-13-12-23(30)19-27(25)31)29(26)14-11-22-15-17-34(18-16-22)24-8-6-5-7-9-24/h3,10,12-15,19,21,24H,1,4-9,11,16-18H2,2H3/b26-10-,29-14+.
What are the key properties of (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile?
(4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile has a molecular weight of 509.53 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-4-but-3-enylidene-5-[2-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)ethylidene]-1-[1-(2,4-dichlorophenyl)ethyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 130444204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).