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

C38H44ClN7OS — CID 59780520

About 3-[4-chloro-3-[2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]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-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 59780520) has the molecular formula C38H44ClN7OS and a molecular weight of 682.34 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]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-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 59780520
• Molecular Formula: C38H44ClN7OS
• Molecular Weight: 682.34 g/mol
• Exact Mass: 681.30
• IUPAC Name: 3-[4-chloro-3-[2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CN(C)c1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCSCC5)c5c4CN(C(N)=O)CC5)ccc3Cl)cc2)cc1
• InChI: InChI=1S/C38H44ClN7OS/c1-43(2)33-13-9-30(10-14-33)26-41-25-29-6-4-28(5-7-29)8-11-31-24-32(12-15-35(31)39)37-34-27-45(38(40)47)19-16-36(34)46(42-37)18-3-17-44-20-22-48-23-21-44/h4-7,9-10,12-15,24,41H,3,16-23,25-27H2,1-2H3,(H2,40,47)
• InChIKey: CVXVQCQVFWKIKI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 82.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.34
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]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-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 59780520) is 3-[4-chloro-3-[2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]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-[[[4-(dimethylamino)phenyl]methylamino]methyl]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-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CN(C)c1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCSCC5)c5c4CN(C(N)=O)CC5)ccc3Cl)cc2)cc1.

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

The InChIKey is CVXVQCQVFWKIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN7OS/c1-43(2)33-13-9-30(10-14-33)26-41-25-29-6-4-28(5-7-29)8-11-31-24-32(12-15-35(31)39)37-34-27-45(38(40)47)19-16-36(34)46(42-37)18-3-17-44-20-22-48-23-21-44/h4-7,9-10,12-15,24,41H,3,16-23,25-27H2,1-2H3,(H2,40,47).

What are the key properties of 3-[4-chloro-3-[2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]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-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 682.34 g/mol, XLogP of 5.83, 10 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-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 59780520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).