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

C28H34N2O2 — CID 71518876

IUPAC3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
SMILESCOc1ccc(C2CC(/C=C/C3=C(C)CCCC3(C)C)=NN2c2ccccc2)cc1OC
InChIInChI=1S/C28H34N2O2/c1-20-10-9-17-28(2,3)24(20)15-14-22-19-25(30(29-22)23-11-7-6-8-12-23)21-13-16-26(31-4)27(18-21)32-5/h6-8,11-16,18,25H,9-10,17,19H2,1-5H3/b15-14+
InChIKeyKEWZAVILPUNPLX-CCEZHUSRSA-N
MW430.59 g/mol
LogP7.09
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole (PubChem CID 71518876) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
PubChem CID71518876
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
SMILESCOc1ccc(C2CC(/C=C/C3=C(C)CCCC3(C)C)=NN2c2ccccc2)cc1OC
InChIInChI=1S/C28H34N2O2/c1-20-10-9-17-28(2,3)24(20)15-14-22-19-25(30(29-22)23-11-7-6-8-12-23)21-13-16-26(31-4)27(18-21)32-5/h6-8,11-16,18,25H,9-10,17,19H2,1-5H3/b15-14+
InChIKeyKEWZAVILPUNPLX-CCEZHUSRSA-N
XLogP7.09
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole (CID 71518876) is 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole is COc1ccc(C2CC(/C=C/C3=C(C)CCCC3(C)C)=NN2c2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The InChIKey is KEWZAVILPUNPLX-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-20-10-9-17-28(2,3)24(20)15-14-22-19-25(30(29-22)23-11-7-6-8-12-23)21-13-16-26(31-4)27(18-21)32-5/h6-8,11-16,18,25H,9-10,17,19H2,1-5H3/b15-14+.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole has a molecular weight of 430.59 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 71518876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).