3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H35ClN6O3 — CID 22293905

About 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 22293905) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 22293905
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(C)c(Cl)c3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
• InChI: InChI=1S/C30H35ClN6O3/c1-19-7-8-21(15-25(19)31)29-24-18-35(20(2)38)14-11-27(24)36(33-29)17-23(39)16-34-12-9-22(10-13-34)37-28-6-4-3-5-26(28)32-30(37)40/h3-8,15,22-23,39H,9-14,16-18H2,1-2H3,(H,32,40)
• InChIKey: LUEPDCIAVKKYMW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 22293905) is 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(C)c(Cl)c3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.

What is the InChIKey of 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is LUEPDCIAVKKYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-19-7-8-21(15-25(19)31)29-24-18-35(20(2)38)14-11-27(24)36(33-29)17-23(39)16-34-12-9-22(10-13-34)37-28-6-4-3-5-26(28)32-30(37)40/h3-8,15,22-23,39H,9-14,16-18H2,1-2H3,(H,32,40).

What are the key properties of 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 563.10 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 22293905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).