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

C29H33Cl3N4O3 — CID 10232210

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

1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10232210) has the molecular formula C29H33Cl3N4O3 and a molecular weight of 591.97 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 10232210
• Molecular Formula: C29H33Cl3N4O3
• Molecular Weight: 591.97 g/mol
• Exact Mass: 590.16
• IUPAC Name: 1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-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(Oc3ccc(Cl)c(Cl)c3)CC2)C1
• InChI: InChI=1S/C29H33Cl3N4O3/c1-18-13-20(3-5-25(18)30)29-24-17-35(19(2)37)12-9-28(24)36(33-29)16-21(38)15-34-10-7-22(8-11-34)39-23-4-6-26(31)27(32)14-23/h3-6,13-14,21-22,38H,7-12,15-17H2,1-2H3
• InChIKey: LBGABSUTBBBMBV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.97
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10232210) is 1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-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-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-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(Oc3ccc(Cl)c(Cl)c3)CC2)C1.

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

The InChIKey is LBGABSUTBBBMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl3N4O3/c1-18-13-20(3-5-25(18)30)29-24-17-35(19(2)37)12-9-28(24)36(33-29)16-21(38)15-34-10-7-22(8-11-34)39-23-4-6-26(31)27(32)14-23/h3-6,13-14,21-22,38H,7-12,15-17H2,1-2H3.

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

1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 591.97 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10232210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).