1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H34N6O3 — CID 59424231

About 1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 59424231) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 59424231
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(C)cc3)nn2CC(O)CN2CCN(c3noc4ccccc34)CC2)C1
• InChI: InChI=1S/C29H34N6O3/c1-20-7-9-22(10-8-20)28-25-19-34(21(2)36)12-11-26(25)35(30-28)18-23(37)17-32-13-15-33(16-14-32)29-24-5-3-4-6-27(24)38-31-29/h3-10,23,37H,11-19H2,1-2H3
• InChIKey: KJKWTIMCJMTVQG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 90.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 59424231) is 1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C)cc3)nn2CC(O)CN2CCN(c3noc4ccccc34)CC2)C1.

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

The InChIKey is KJKWTIMCJMTVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-20-7-9-22(10-8-20)28-25-19-34(21(2)36)12-11-26(25)35(30-28)18-23(37)17-32-13-15-33(16-14-32)29-24-5-3-4-6-27(24)38-31-29/h3-10,23,37H,11-19H2,1-2H3.

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

1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 514.63 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-hydroxypropyl]-3-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 59424231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).