2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide

C31H35N7O3 — CID 71234139

About 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71234139) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 71234139
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCn3cccn3)cc2NC(=O)c2coc(C3CC3)n2)CC1
• InChI: InChI=1S/C31H35N7O3/c1-22-6-2-3-7-27(22)36-16-18-37(19-17-36)28-11-10-24(29(39)32-12-4-14-38-15-5-13-33-38)20-25(28)34-30(40)26-21-41-31(35-26)23-8-9-23/h2-3,5-7,10-11,13,15,20-21,23H,4,8-9,12,14,16-19H2,1H3,(H,32,39)(H,34,40)
• InChIKey: LDWGXIZINZBCQR-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 108.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide (CID 71234139) is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCn3cccn3)cc2NC(=O)c2coc(C3CC3)n2)CC1.

What is the InChIKey of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?

The InChIKey is LDWGXIZINZBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-22-6-2-3-7-27(22)36-16-18-37(19-17-36)28-11-10-24(29(39)32-12-4-14-38-15-5-13-33-38)20-25(28)34-30(40)26-21-41-31(35-26)23-8-9-23/h2-3,5-7,10-11,13,15,20-21,23H,4,8-9,12,14,16-19H2,1H3,(H,32,39)(H,34,40).

What are the key properties of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?

2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).