(4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one

C29H26Cl2FN3O — CID 158022380

About (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one

(4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one (PubChem CID 158022380) has the molecular formula C29H26Cl2FN3O and a molecular weight of 522.45 g/mol. Its IUPAC name is (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one
• PubChem CID: 158022380
• Molecular Formula: C29H26Cl2FN3O
• Molecular Weight: 522.45 g/mol
• Exact Mass: 521.14
• IUPAC Name: (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one
• SMILES: Cc1cc(Cl)ccc1[C@H]1c2c(nn(Cc3ccccc3)c2C(C)C)CC(=O)N1c1cccc(Cl)c1F
• InChI: InChI=1S/C29H26Cl2FN3O/c1-17(2)28-26-23(33-34(28)16-19-8-5-4-6-9-19)15-25(36)35(24-11-7-10-22(31)27(24)32)29(26)21-13-12-20(30)14-18(21)3/h4-14,17,29H,15-16H2,1-3H3/t29-/m0/s1
• InChIKey: FGFATQYAGYLWCR-LJAQVGFWSA-N
• XLogP: 7.49
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one?

The IUPAC name of (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one (CID 158022380) is (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one.

What is the SMILES notation for (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one?

The canonical SMILES for (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one is Cc1cc(Cl)ccc1[C@H]1c2c(nn(Cc3ccccc3)c2C(C)C)CC(=O)N1c1cccc(Cl)c1F.

What is the InChIKey of (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one?

The InChIKey is FGFATQYAGYLWCR-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O/c1-17(2)28-26-23(33-34(28)16-19-8-5-4-6-9-19)15-25(36)35(24-11-7-10-22(31)27(24)32)29(26)21-13-12-20(30)14-18(21)3/h4-14,17,29H,15-16H2,1-3H3/t29-/m0/s1.

What are the key properties of (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one?

(4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one has a molecular weight of 522.45 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one is sourced from PubChem (CID 158022380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).