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

C30H26Cl2N4O — CID 157405420

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

2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone (PubChem CID 157405420) has the molecular formula C30H26Cl2N4O and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
• PubChem CID: 157405420
• Molecular Formula: C30H26Cl2N4O
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.15
• IUPAC Name: 2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
• SMILES: [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(Cl)cc3Cl)c2)c1
• InChI: InChI=1S/C30H26Cl2N4O/c1-19-13-28(36(35-19)25-8-4-7-24(17-25)33-2)29(37)15-21-5-3-6-22(14-21)30(34-18-20-9-10-20)26-12-11-23(31)16-27(26)32/h3-8,11-14,16-17,20,30,34H,9-10,15,18H2,1H3
• InChIKey: KZPYQPUMNUBUFL-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 51.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone?

The IUPAC name of 2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone (CID 157405420) is 2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone.

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

The canonical SMILES for 2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(Cl)cc3Cl)c2)c1.

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

The InChIKey is KZPYQPUMNUBUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O/c1-19-13-28(36(35-19)25-8-4-7-24(17-25)33-2)29(37)15-21-5-3-6-22(14-21)30(34-18-20-9-10-20)26-12-11-23(31)16-27(26)32/h3-8,11-14,16-17,20,30,34H,9-10,15,18H2,1H3.

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

2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone has a molecular weight of 529.47 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 157405420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).