1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole

C29H34N2O3 — CID 71519360

IUPAC1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole
SMILESCOc1cc(-c2cc(/C=C/C3C(C)=CCCC3(C)C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H34N2O3/c1-20-11-10-16-29(2,3)24(20)15-14-22-19-25(31(30-22)23-12-8-7-9-13-23)21-17-26(32-4)28(34-6)27(18-21)33-5/h7-9,11-15,17-19,24H,10,16H2,1-6H3/b15-14+
InChIKeyMUCDUUGEQHZEIN-CCEZHUSRSA-N
MW458.60 g/mol
LogP6.96
Rot. Bonds7

About 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole

1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole (PubChem CID 71519360) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole.

Molecular Properties

Compound Name1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole
PubChem CID71519360
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole
SMILESCOc1cc(-c2cc(/C=C/C3C(C)=CCCC3(C)C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H34N2O3/c1-20-11-10-16-29(2,3)24(20)15-14-22-19-25(31(30-22)23-12-8-7-9-13-23)21-17-26(32-4)28(34-6)27(18-21)33-5/h7-9,11-15,17-19,24H,10,16H2,1-6H3/b15-14+
InChIKeyMUCDUUGEQHZEIN-CCEZHUSRSA-N
XLogP6.96
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole?
The IUPAC name of 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole (CID 71519360) is 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole.
What is the SMILES notation for 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole?
The canonical SMILES for 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole is COc1cc(-c2cc(/C=C/C3C(C)=CCCC3(C)C)nn2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole?
The InChIKey is MUCDUUGEQHZEIN-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-20-11-10-16-29(2,3)24(20)15-14-22-19-25(31(30-22)23-12-8-7-9-13-23)21-17-26(32-4)28(34-6)27(18-21)33-5/h7-9,11-15,17-19,24H,10,16H2,1-6H3/b15-14+.
What are the key properties of 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole?
1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole has a molecular weight of 458.60 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(3,4,5-trimethoxyphenyl)-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole is sourced from PubChem (CID 71519360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).