3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C33H37Cl2N7O2S — CID 69108181

About 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69108181) has the molecular formula C33H37Cl2N7O2S and a molecular weight of 666.68 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 69108181
• Molecular Formula: C33H37Cl2N7O2S
• Molecular Weight: 666.68 g/mol
• Exact Mass: 665.21
• IUPAC Name: 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCNCC5)c4)c3)nn2CCCN2CCSCC2)C1
• InChI: InChI=1S/C33H37Cl2N7O2S/c34-28-7-5-25(21-24(28)4-2-23-3-6-29(35)26(20-23)32(43)40-14-9-37-10-15-40)31-27-22-41(33(36)44)13-8-30(27)42(38-31)12-1-11-39-16-18-45-19-17-39/h3,5-7,20-21,37H,1,8-19,22H2,(H2,36,44)
• InChIKey: DDJHTMHHXPMIFZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 99.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69108181) is 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCNCC5)c4)c3)nn2CCCN2CCSCC2)C1.

What is the InChIKey of 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is DDJHTMHHXPMIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N7O2S/c34-28-7-5-25(21-24(28)4-2-23-3-6-29(35)26(20-23)32(43)40-14-9-37-10-15-40)31-27-22-41(33(36)44)13-8-30(27)42(38-31)12-1-11-39-16-18-45-19-17-39/h3,5-7,20-21,37H,1,8-19,22H2,(H2,36,44).

What are the key properties of 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 666.68 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[2-[4-chloro-3-(piperazine-1-carbonyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 69108181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).