6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C27H22ClN3O3 — CID 136718230

About 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136718230) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 136718230
• Molecular Formula: C27H22ClN3O3
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.13
• IUPAC Name: 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• SMILES: CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1O
• InChI: InChI=1S/C27H22ClN3O3/c1-2-24(33)31-22(18-10-6-7-11-23(18)32)15-21(30-31)26-25(16-8-4-3-5-9-16)19-14-17(28)12-13-20(19)29-27(26)34/h3-14,22,32H,2,15H2,1H3,(H,29,34)/t22-/m1/s1
• InChIKey: RJECDERGMNGSGH-JOCHJYFZSA-N
• XLogP: 5.64
• TPSA: 85.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136718230) is 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1O.

What is the InChIKey of 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The InChIKey is RJECDERGMNGSGH-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-2-24(33)31-22(18-10-6-7-11-23(18)32)15-21(30-31)26-25(16-8-4-3-5-9-16)19-14-17(28)12-13-20(19)29-27(26)34/h3-14,22,32H,2,15H2,1H3,(H,29,34)/t22-/m1/s1.

What are the key properties of 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 471.94 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136718230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).