5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole

C19H26N2 — CID 3129770

IUPAC5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole
SMILESCC1=NN(c2ccccc2)C(C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C19H26N2/c1-14-9-8-12-19(3,4)18(14)17-13-15(2)20-21(17)16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-13H2,1-4H3
InChIKeyDQTBDIZFJXQAHL-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.17
Rot. Bonds2

About 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole

5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole (PubChem CID 3129770) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole
PubChem CID3129770
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole
SMILESCC1=NN(c2ccccc2)C(C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C19H26N2/c1-14-9-8-12-19(3,4)18(14)17-13-15(2)20-21(17)16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-13H2,1-4H3
InChIKeyDQTBDIZFJXQAHL-UHFFFAOYSA-N
XLogP5.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.17
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 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole?
The IUPAC name of 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole (CID 3129770) is 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole?
The canonical SMILES for 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole is CC1=NN(c2ccccc2)C(C2=C(C)CCCC2(C)C)C1.
What is the InChIKey of 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole?
The InChIKey is DQTBDIZFJXQAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-14-9-8-12-19(3,4)18(14)17-13-15(2)20-21(17)16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-13H2,1-4H3.
What are the key properties of 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole?
5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole has a molecular weight of 282.43 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3,4-dihydropyrazole is sourced from PubChem (CID 3129770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).