methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate

C30H30Cl2N4O4 — CID 24894006

About methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate

methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate (PubChem CID 24894006) has the molecular formula C30H30Cl2N4O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate
• PubChem CID: 24894006
• Molecular Formula: C30H30Cl2N4O4
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.16
• IUPAC Name: methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
• InChI: InChI=1S/C30H30Cl2N4O4/c1-39-30(38)29(37)35-14-11-27-25(20-35)28(33-36(27)13-2-12-34-15-17-40-18-16-34)23-7-10-26(32)22(19-23)6-3-21-4-8-24(31)9-5-21/h4-5,7-10,19H,2,11-18,20H2,1H3
• InChIKey: WWSKEJLCDYZAJN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate (CID 24894006) is methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-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-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate is COC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1.

What is the InChIKey of methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate?

The InChIKey is WWSKEJLCDYZAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4/c1-39-30(38)29(37)35-14-11-27-25(20-35)28(33-36(27)13-2-12-34-15-17-40-18-16-34)23-7-10-26(32)22(19-23)6-3-21-4-8-24(31)9-5-21/h4-5,7-10,19H,2,11-18,20H2,1H3.

What are the key properties of methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate?

methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate has a molecular weight of 581.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetate is sourced from PubChem (CID 24894006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).