2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone

C35H35N3O — CID 159442039

About 2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone

2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone (PubChem CID 159442039) has the molecular formula C35H35N3O and a molecular weight of 513.69 g/mol. Its IUPAC name is 2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
• PubChem CID: 159442039
• Molecular Formula: C35H35N3O
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.28
• IUPAC Name: 2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
• SMILES: CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3cccc4ccccc34)c2)c1
• InChI: InChI=1S/C35H35N3O/c1-3-25-9-7-14-30(21-25)38-33(19-24(2)37-38)34(39)22-27-10-6-13-29(20-27)35(36-23-26-17-18-26)32-16-8-12-28-11-4-5-15-31(28)32/h4-16,19-21,26,35-36H,3,17-18,22-23H2,1-2H3
• InChIKey: OFDAQPXFPOXIKE-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone (CID 159442039) is 2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone.

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

The canonical SMILES for 2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone is CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3cccc4ccccc34)c2)c1.

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

The InChIKey is OFDAQPXFPOXIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O/c1-3-25-9-7-14-30(21-25)38-33(19-24(2)37-38)34(39)22-27-10-6-13-29(20-27)35(36-23-26-17-18-26)32-16-8-12-28-11-4-5-15-31(28)32/h4-16,19-21,26,35-36H,3,17-18,22-23H2,1-2H3.

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

2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone has a molecular weight of 513.69 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 159442039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).