3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole

C26H29ClN2 — CID 71519031

IUPAC3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
SMILESCC1=C(/C=C/C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)C(C)(C)CCC1
InChIInChI=1S/C26H29ClN2/c1-19-8-7-17-26(2,3)24(19)16-15-22-18-25(20-11-13-21(27)14-12-20)29(28-22)23-9-5-4-6-10-23/h4-6,9-16,25H,7-8,17-18H2,1-3H3/b16-15+
InChIKeyYKDPMSOJUIWXSY-FOCLMDBBSA-N
MW404.99 g/mol
LogP7.73
Rot. Bonds4

About 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole

3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole (PubChem CID 71519031) has the molecular formula C26H29ClN2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
PubChem CID71519031
Molecular FormulaC26H29ClN2
Molecular Weight404.99 g/mol
Exact Mass404.20
IUPAC Name3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
SMILESCC1=C(/C=C/C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)C(C)(C)CCC1
InChIInChI=1S/C26H29ClN2/c1-19-8-7-17-26(2,3)24(19)16-15-22-18-25(20-11-13-21(27)14-12-20)29(28-22)23-9-5-4-6-10-23/h4-6,9-16,25H,7-8,17-18H2,1-3H3/b16-15+
InChIKeyYKDPMSOJUIWXSY-FOCLMDBBSA-N
XLogP7.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The IUPAC name of 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole (CID 71519031) is 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole is CC1=C(/C=C/C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)C(C)(C)CCC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The InChIKey is YKDPMSOJUIWXSY-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H29ClN2/c1-19-8-7-17-26(2,3)24(19)16-15-22-18-25(20-11-13-21(27)14-12-20)29(28-22)23-9-5-4-6-10-23/h4-6,9-16,25H,7-8,17-18H2,1-3H3/b16-15+.
What are the key properties of 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole has a molecular weight of 404.99 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 71519031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).