2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C26H32FN3O — CID 46031183

About 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46031183) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 46031183
• Molecular Formula: C26H32FN3O
• Molecular Weight: 421.56 g/mol
• Exact Mass: 421.25
• IUPAC Name: 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: Cc1ccc(C2=NN(C(=O)CN(C)C3CCCCC3)C(c3cccc(F)c3)C2)cc1C
• InChI: InChI=1S/C26H32FN3O/c1-18-12-13-20(14-19(18)2)24-16-25(21-8-7-9-22(27)15-21)30(28-24)26(31)17-29(3)23-10-5-4-6-11-23/h7-9,12-15,23,25H,4-6,10-11,16-17H2,1-3H3
• InChIKey: JQGZPUPVSLNDGF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46031183) is 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN(C)C3CCCCC3)C(c3cccc(F)c3)C2)cc1C.

What is the InChIKey of 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is JQGZPUPVSLNDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O/c1-18-12-13-20(14-19(18)2)24-16-25(21-8-7-9-22(27)15-21)30(28-24)26(31)17-29(3)23-10-5-4-6-11-23/h7-9,12-15,23,25H,4-6,10-11,16-17H2,1-3H3.

What are the key properties of 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 421.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46031183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).