[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C29H24ClN3O4 — CID 25420698

About [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 25420698) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
• PubChem CID: 25420698
• Molecular Formula: C29H24ClN3O4
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.15
• IUPAC Name: [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
• SMILES: COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1
• InChI: InChI=1S/C29H24ClN3O4/c1-36-27-15-24(31)23(30)14-22(27)29(35)37-17-28(34)33-26(19-8-3-2-4-9-19)16-25(32-33)21-12-11-18-7-5-6-10-20(18)13-21/h2-15,26H,16-17,31H2,1H3/t26-/m1/s1
• InChIKey: XPMQXNRDYBMFKH-AREMUKBSSA-N
• XLogP: 5.62
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?

The IUPAC name of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 25420698) is [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

What is the SMILES notation for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?

The canonical SMILES for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1.

What is the InChIKey of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?

The InChIKey is XPMQXNRDYBMFKH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H24ClN3O4/c1-36-27-15-24(31)23(30)14-22(27)29(35)37-17-28(34)33-26(19-8-3-2-4-9-19)16-25(32-33)21-12-11-18-7-5-6-10-20(18)13-21/h2-15,26H,16-17,31H2,1H3/t26-/m1/s1.

What are the key properties of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?

[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 513.98 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 25420698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).