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

C27H31Cl2N5O2 — CID 10230100

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

1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10230100) has the molecular formula C27H31Cl2N5O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 10230100
• Molecular Formula: C27H31Cl2N5O2
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.19
• IUPAC Name: 1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCN(c3ccccc3Cl)CC2)C1
• InChI: InChI=1S/C27H31Cl2N5O2/c1-19(35)33-11-10-25-23(18-33)27(20-6-8-21(28)9-7-20)30-34(25)17-22(36)16-31-12-14-32(15-13-31)26-5-3-2-4-24(26)29/h2-9,22,36H,10-18H2,1H3
• InChIKey: NENZRENNFBHTCG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10230100) is 1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-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-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCN(c3ccccc3Cl)CC2)C1.

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

The InChIKey is NENZRENNFBHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2/c1-19(35)33-11-10-25-23(18-33)27(20-6-8-21(28)9-7-20)30-34(25)17-22(36)16-31-12-14-32(15-13-31)26-5-3-2-4-24(26)29/h2-9,22,36H,10-18H2,1H3.

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

1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 528.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-1-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10230100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).