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

C26H28ClN3O2 — CID 40777693

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

[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate (PubChem CID 40777693) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 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-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
• PubChem CID: 40777693
• Molecular Formula: C26H28ClN3O2
• Molecular Weight: 449.98 g/mol
• Exact Mass: 449.19
• IUPAC Name: [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
• SMILES: Cc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)N[C@H](C)c4ccccc4)C3)c2C)cc1Cl
• InChI: InChI=1S/C26H28ClN3O2/c1-16-10-12-22(15-24(16)27)30-19(4)25(18(3)29-30)21-11-13-23(14-21)32-26(31)28-17(2)20-8-6-5-7-9-20/h5-13,15,17,21,23H,14H2,1-4H3,(H,28,31)/t17-,21+,23-/m1/s1
• InChIKey: HBIPYUGMVCEIFV-FRGLQRNOSA-N
• XLogP: 6.35
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.98
LogP ≤ 5	6.35
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-[(1R)-1-phenylethyl]carbamate?

The IUPAC name of [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate (CID 40777693) is [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]carbamate?

The canonical SMILES for [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate is Cc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)N[C@H](C)c4ccccc4)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-[(1R)-1-phenylethyl]carbamate?

The InChIKey is HBIPYUGMVCEIFV-FRGLQRNOSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-16-10-12-22(15-24(16)27)30-19(4)25(18(3)29-30)21-11-13-23(14-21)32-26(31)28-17(2)20-8-6-5-7-9-20/h5-13,15,17,21,23H,14H2,1-4H3,(H,28,31)/t17-,21+,23-/m1/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-[(1R)-1-phenylethyl]carbamate?

[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 449.98 g/mol, XLogP of 6.35, 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-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 40777693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).