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

C30H34ClN5O4 — CID 22293740

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

3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 22293740) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one
• PubChem CID: 22293740
• Molecular Formula: C30H34ClN5O4
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)oc4ccccc43)CC2)C1
• InChI: InChI=1S/C30H34ClN5O4/c1-19-15-21(7-8-25(19)31)29-24-18-34(20(2)37)14-11-26(24)35(32-29)17-23(38)16-33-12-9-22(10-13-33)36-27-5-3-4-6-28(27)40-30(36)39/h3-8,15,22-23,38H,9-14,16-18H2,1-2H3
• InChIKey: LMCGTVLDHXZURB-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 96.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one (CID 22293740) is 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

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

The canonical SMILES for 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)oc4ccccc43)CC2)C1.

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

The InChIKey is LMCGTVLDHXZURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-19-15-21(7-8-25(19)31)29-24-18-34(20(2)37)14-11-26(24)35(32-29)17-23(38)16-33-12-9-22(10-13-33)36-27-5-3-4-6-28(27)40-30(36)39/h3-8,15,22-23,38H,9-14,16-18H2,1-2H3.

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

3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one has a molecular weight of 564.09 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 22293740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).