2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane

C24H33ClN2O — CID 177212327

About 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane

2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane (PubChem CID 177212327) has the molecular formula C24H33ClN2O and a molecular weight of 400.99 g/mol. Its IUPAC name is 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane.

Molecular Properties

• Compound Name: 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane
• PubChem CID: 177212327
• Molecular Formula: C24H33ClN2O
• Molecular Weight: 400.99 g/mol
• Exact Mass: 400.23
• IUPAC Name: 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane
• SMILES: CC.CC.Cc1ccc(C2CC(C3=CC=CC(C)C=C3)=NN2C(=O)CCl)cc1
• InChI: InChI=1S/C20H21ClN2O.2C2H6/c1-14-4-3-5-16(9-6-14)18-12-19(23(22-18)20(24)13-21)17-10-7-15(2)8-11-17;2*1-2/h3-11,14,19H,12-13H2,1-2H3;2*1-2H3
• InChIKey: MOAQKMYRSCBXQR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.99
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane?

The IUPAC name of 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane (CID 177212327) is 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane.

What is the SMILES notation for 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane?

The canonical SMILES for 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane is CC.CC.Cc1ccc(C2CC(C3=CC=CC(C)C=C3)=NN2C(=O)CCl)cc1.

What is the InChIKey of 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane?

The InChIKey is MOAQKMYRSCBXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O.2C2H6/c1-14-4-3-5-16(9-6-14)18-12-19(23(22-18)20(24)13-21)17-10-7-15(2)8-11-17;2*1-2/h3-11,14,19H,12-13H2,1-2H3;2*1-2H3.

What are the key properties of 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane?

2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane has a molecular weight of 400.99 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[5-(5-methylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone;ethane is sourced from PubChem (CID 177212327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).