2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone

C31H32ClN3O — CID 157465490

About 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone

2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone (PubChem CID 157465490) has the molecular formula C31H32ClN3O and a molecular weight of 498.07 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
• PubChem CID: 157465490
• Molecular Formula: C31H32ClN3O
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.22
• IUPAC Name: 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
• SMILES: CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(Cl)cc3)c2)c1
• InChI: InChI=1S/C31H32ClN3O/c1-3-22-6-5-9-28(18-22)35-29(16-21(2)34-35)30(36)19-24-7-4-8-26(17-24)31(33-20-23-10-11-23)25-12-14-27(32)15-13-25/h4-9,12-18,23,31,33H,3,10-11,19-20H2,1-2H3
• InChIKey: SOFFNSZEFHOFKT-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone?

The IUPAC name of 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone (CID 157465490) is 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone?

The canonical SMILES for 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone is CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(Cl)cc3)c2)c1.

What is the InChIKey of 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone?

The InChIKey is SOFFNSZEFHOFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O/c1-3-22-6-5-9-28(18-22)35-29(16-21(2)34-35)30(36)19-24-7-4-8-26(17-24)31(33-20-23-10-11-23)25-12-14-27(32)15-13-25/h4-9,12-18,23,31,33H,3,10-11,19-20H2,1-2H3.

What are the key properties of 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone?

2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone has a molecular weight of 498.07 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 157465490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).