[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate

C24H25N4O4- — CID 163156208

About [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate

[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate (PubChem CID 163156208) has the molecular formula C24H25N4O4- and a molecular weight of 433.49 g/mol. Its IUPAC name is [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate
• PubChem CID: 163156208
• Molecular Formula: C24H25N4O4-
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.19
• IUPAC Name: [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate
• SMILES: Cc1ccccc1-n1nc(C)c(C2C=CC(OC(=O)Nc3cccc(N([O-])O)c3)C2)c1C
• InChI: InChI=1S/C24H25N4O4/c1-15-7-4-5-10-22(15)27-17(3)23(16(2)26-27)18-11-12-21(13-18)32-24(29)25-19-8-6-9-20(14-19)28(30)31/h4-12,14,18,21,30H,13H2,1-3H3,(H,25,29)/q-1
• InChIKey: LELOUSOYCXCWRZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate?

The IUPAC name of [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate (CID 163156208) is [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate.

What is the SMILES notation for [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate?

The canonical SMILES for [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate is Cc1ccccc1-n1nc(C)c(C2C=CC(OC(=O)Nc3cccc(N([O-])O)c3)C2)c1C.

What is the InChIKey of [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate?

The InChIKey is LELOUSOYCXCWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4O4/c1-15-7-4-5-10-22(15)27-17(3)23(16(2)26-27)18-11-12-21(13-18)32-24(29)25-19-8-6-9-20(14-19)28(30)31/h4-12,14,18,21,30H,13H2,1-3H3,(H,25,29)/q-1.

What are the key properties of [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate?

[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate has a molecular weight of 433.49 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate is sourced from PubChem (CID 163156208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).