2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C29H26ClN3O2 — CID 3988738

About 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3988738) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 3988738
• Molecular Formula: C29H26ClN3O2
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.17
• IUPAC Name: 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CNCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C29H26ClN3O2/c1-35-26-13-11-22(12-14-26)28-17-27(24-10-9-21-6-2-3-7-23(21)16-24)32-33(28)29(34)19-31-18-20-5-4-8-25(30)15-20/h2-16,28,31H,17-19H2,1H3
• InChIKey: KXNOYQCMPKLATN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 3988738) is 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CNCc2cccc(Cl)c2)cc1.

What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is KXNOYQCMPKLATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-35-26-13-11-22(12-14-26)28-17-27(24-10-9-21-6-2-3-7-23(21)16-24)32-33(28)29(34)19-31-18-20-5-4-8-25(30)15-20/h2-16,28,31H,17-19H2,1H3.

What are the key properties of 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 484.00 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methylamino]-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3988738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).