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

C29H26ClN3O3 — CID 135903028

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

6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 135903028) has the molecular formula C29H26ClN3O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is 6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 135903028
• Molecular Formula: C29H26ClN3O3
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.17
• IUPAC Name: 6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• SMILES: CCOc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CC
• InChI: InChI=1S/C29H26ClN3O3/c1-3-26(34)33-24(20-12-8-9-13-25(20)36-4-2)17-23(32-33)28-27(18-10-6-5-7-11-18)21-16-19(30)14-15-22(21)31-29(28)35/h5-16,24H,3-4,17H2,1-2H3,(H,31,35)/t24-/m0/s1
• InChIKey: CZGRFHSLLMMYOO-DEOSSOPVSA-N
• XLogP: 6.33
• TPSA: 74.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 135903028) is 6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

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

The canonical SMILES for 6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is CCOc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CC.

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

The InChIKey is CZGRFHSLLMMYOO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26ClN3O3/c1-3-26(34)33-24(20-12-8-9-13-25(20)36-4-2)17-23(32-33)28-27(18-10-6-5-7-11-18)21-16-19(30)14-15-22(21)31-29(28)35/h5-16,24H,3-4,17H2,1-2H3,(H,31,35)/t24-/m0/s1.

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

6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 500.00 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 135903028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).