(4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone

C23H18ClN3O4 — CID 40786528

About (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone

(4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 40786528) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 40786528
• Molecular Formula: C23H18ClN3O4
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.10
• IUPAC Name: (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: COc1ccc(C2=NN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H](c3ccccc3)C2)cc1
• InChI: InChI=1S/C23H18ClN3O4/c1-31-18-10-7-15(8-11-18)20-14-21(16-5-3-2-4-6-16)26(25-20)23(28)17-9-12-19(24)22(13-17)27(29)30/h2-13,21H,14H2,1H3/t21-/m1/s1
• InChIKey: CIUJRBUERMUQIZ-OAQYLSRUSA-N
• XLogP: 5.25
• TPSA: 85.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 40786528) is (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H](c3ccccc3)C2)cc1.

What is the InChIKey of (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is CIUJRBUERMUQIZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-31-18-10-7-15(8-11-18)20-14-21(16-5-3-2-4-6-16)26(25-20)23(28)17-9-12-19(24)22(13-17)27(29)30/h2-13,21H,14H2,1H3/t21-/m1/s1.

What are the key properties of (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone?

(4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 435.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 40786528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).