1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C31H37ClN6O4 — CID 22293717

About 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 22293717) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 22293717
• Molecular Formula: C31H37ClN6O4
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.26
• IUPAC Name: 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(N3CCc4ccc([N+](=O)[O-])cc43)CC2)C1
• InChI: InChI=1S/C31H37ClN6O4/c1-20-15-23(4-6-28(20)32)31-27-19-35(21(2)39)13-10-29(27)37(33-31)18-26(40)17-34-11-8-24(9-12-34)36-14-7-22-3-5-25(38(41)42)16-30(22)36/h3-6,15-16,24,26,40H,7-14,17-19H2,1-2H3
• InChIKey: MWFZFQZKHUMXBR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 107.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 22293717) is 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(N3CCc4ccc([N+](=O)[O-])cc43)CC2)C1.

What is the InChIKey of 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is MWFZFQZKHUMXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-20-15-23(4-6-28(20)32)31-27-19-35(21(2)39)13-10-29(27)37(33-31)18-26(40)17-34-11-8-24(9-12-34)36-14-7-22-3-5-25(38(41)42)16-30(22)36/h3-6,15-16,24,26,40H,7-14,17-19H2,1-2H3.

What are the key properties of 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 593.13 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 22293717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).