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

C31H30N4O2 — CID 158048420

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

2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone (PubChem CID 158048420) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
• PubChem CID: 158048420
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: 2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
• SMILES: [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(OC)cc3)c2)c1
• InChI: InChI=1S/C31H30N4O2/c1-21-16-29(35(34-21)27-9-5-8-26(19-27)32-2)30(36)18-23-6-4-7-25(17-23)31(33-20-22-10-11-22)24-12-14-28(37-3)15-13-24/h4-9,12-17,19,22,31,33H,10-11,18,20H2,1,3H3
• InChIKey: CVSXMZPMLJAXHT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 60.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone (CID 158048420) is 2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone.

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

The canonical SMILES for 2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(OC)cc3)c2)c1.

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

The InChIKey is CVSXMZPMLJAXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-21-16-29(35(34-21)27-9-5-8-26(19-27)32-2)30(36)18-23-6-4-7-25(17-23)31(33-20-22-10-11-22)24-12-14-28(37-3)15-13-24/h4-9,12-17,19,22,31,33H,10-11,18,20H2,1,3H3.

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

2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone has a molecular weight of 490.61 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 158048420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).