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

C20H24N2 — CID 11779129

IUPAC1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole
SMILESCC1=CCCC(C)(C)C1/C=C/c1ccnn1-c1ccccc1
InChIInChI=1S/C20H24N2/c1-16-8-7-14-20(2,3)19(16)12-11-18-13-15-21-22(18)17-9-5-4-6-10-17/h4-6,8-13,15,19H,7,14H2,1-3H3/b12-11+
InChIKeySBPUKXAKZOVQIO-VAWYXSNFSA-N
MW292.43 g/mol
LogP5.27
Rot. Bonds3

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

1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole (PubChem CID 11779129) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole.

Molecular Properties

Compound Name1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole
PubChem CID11779129
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole
SMILESCC1=CCCC(C)(C)C1/C=C/c1ccnn1-c1ccccc1
InChIInChI=1S/C20H24N2/c1-16-8-7-14-20(2,3)19(16)12-11-18-13-15-21-22(18)17-9-5-4-6-10-17/h4-6,8-13,15,19H,7,14H2,1-3H3/b12-11+
InChIKeySBPUKXAKZOVQIO-VAWYXSNFSA-N
XLogP5.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole?
The IUPAC name of 1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole (CID 11779129) is 1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole.
What is the SMILES notation for 1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole?
The canonical SMILES for 1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole is CC1=CCCC(C)(C)C1/C=C/c1ccnn1-c1ccccc1.
What is the InChIKey of 1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole?
The InChIKey is SBPUKXAKZOVQIO-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H24N2/c1-16-8-7-14-20(2,3)19(16)12-11-18-13-15-21-22(18)17-9-5-4-6-10-17/h4-6,8-13,15,19H,7,14H2,1-3H3/b12-11+.
What are the key properties of 1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole?
1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole has a molecular weight of 292.43 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole is sourced from PubChem (CID 11779129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).