[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate

C27H30ClN3O2 — CID 40777744

About [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate

[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 40777744) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate
• PubChem CID: 40777744
• Molecular Formula: C27H30ClN3O2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.20
• IUPAC Name: [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate
• SMILES: Cc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4ccc(C(C)C)cc4)C3)c2C)cc1Cl
• InChI: InChI=1S/C27H30ClN3O2/c1-16(2)20-7-10-22(11-8-20)29-27(32)33-24-13-9-21(14-24)26-18(4)30-31(19(26)5)23-12-6-17(3)25(28)15-23/h6-13,15-16,21,24H,14H2,1-5H3,(H,29,32)/t21-,24+/m0/s1
• InChIKey: OPTRPARAWDAWPT-XUZZJYLKSA-N
• XLogP: 7.24
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate?

The IUPAC name of [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate (CID 40777744) is [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate.

What is the SMILES notation for [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate?

The canonical SMILES for [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate is Cc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4ccc(C(C)C)cc4)C3)c2C)cc1Cl.

What is the InChIKey of [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate?

The InChIKey is OPTRPARAWDAWPT-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-16(2)20-7-10-22(11-8-20)29-27(32)33-24-13-9-21(14-24)26-18(4)30-31(19(26)5)23-12-6-17(3)25(28)15-23/h6-13,15-16,21,24H,14H2,1-5H3,(H,29,32)/t21-,24+/m0/s1.

What are the key properties of [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate?

[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 464.01 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 40777744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).