methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate

C30H33ClN6O4 — CID 10281649

About methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate

methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate (PubChem CID 10281649) has the molecular formula C30H33ClN6O4 and a molecular weight of 577.09 g/mol. Its IUPAC name is methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate
• PubChem CID: 10281649
• Molecular Formula: C30H33ClN6O4
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.23
• IUPAC Name: methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1
• InChI: InChI=1S/C30H33ClN6O4/c1-20-15-21(7-8-25(20)31)28-24-19-36(29(39)30(40)41-2)10-9-27(24)37(33-28)18-23(38)17-34-11-13-35(14-12-34)26-6-4-3-5-22(26)16-32/h3-8,15,23,38H,9-14,17-19H2,1-2H3
• InChIKey: SFPOBTDGZXMIHZ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 114.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate (CID 10281649) is methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate.

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

The canonical SMILES for methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate is COC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1.

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

The InChIKey is SFPOBTDGZXMIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O4/c1-20-15-21(7-8-25(20)31)28-24-19-36(29(39)30(40)41-2)10-9-27(24)37(33-28)18-23(38)17-34-11-13-35(14-12-34)26-6-4-3-5-22(26)16-32/h3-8,15,23,38H,9-14,17-19H2,1-2H3.

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

methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate has a molecular weight of 577.09 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(2-cyanophenyl)piperazin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate is sourced from PubChem (CID 10281649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).