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

C30H37ClN4O2 — CID 139987246

About 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)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-(2-methylphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139987246) has the molecular formula C30H37ClN4O2 and a molecular weight of 521.11 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)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-(2-methylphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 139987246
• Molecular Formula: C30H37ClN4O2
• Molecular Weight: 521.11 g/mol
• Exact Mass: 520.26
• IUPAC Name: 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)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(c3ccccc3C)CC2)C1
• InChI: InChI=1S/C30H37ClN4O2/c1-20-6-4-5-7-26(20)23-10-13-33(14-11-23)17-25(37)18-35-29-12-15-34(22(3)36)19-27(29)30(32-35)24-8-9-28(31)21(2)16-24/h4-9,16,23,25,37H,10-15,17-19H2,1-3H3
• InChIKey: BQQOZGPUHSVZSY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.11
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)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-(2-methylphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139987246) is 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)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(c3ccccc3C)CC2)C1.

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

The InChIKey is BQQOZGPUHSVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O2/c1-20-6-4-5-7-26(20)23-10-13-33(14-11-23)17-25(37)18-35-29-12-15-34(22(3)36)19-27(29)30(32-35)24-8-9-28(31)21(2)16-24/h4-9,16,23,25,37H,10-15,17-19H2,1-3H3.

What are the key properties of 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)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-(2-methylphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 521.11 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139987246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).