5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide

C41H32N11O4+ — CID 123184310

IUPAC5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide
SMILESCN1CCC(C#Cc2cccc(-n3nc(C(N)=O)c4c[n+](C5CN(C)C(=O)C5C#Cc5cccc(-n6nc(C(N)=O)c7cnccc76)c5)c(C#N)cc43)c2)C1=O
InChIInChI=1S/C41H31N11O4/c1-48-16-14-26(40(48)55)11-9-24-5-3-8-28(17-24)52-34-19-29(20-42)50(22-32(34)37(47-52)39(44)54)35-23-49(2)41(56)30(35)12-10-25-6-4-7-27(18-25)51-33-13-15-45-21-31(33)36(46-51)38(43)53/h3-8,13,15,17-19,21-22,26,30,35H,14,16,23H2,1-2H3,(H3-,43,44,53,54)/p+1
InChIKeyUQSXWTUWIWACFZ-UHFFFAOYSA-O
MW742.78 g/mol
LogP1.63
Rot. Bonds5

About 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide

5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide (PubChem CID 123184310) has the molecular formula C41H32N11O4+ and a molecular weight of 742.78 g/mol. Its IUPAC name is 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide.

Molecular Properties

Compound Name5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide
PubChem CID123184310
Molecular FormulaC41H32N11O4+
Molecular Weight742.78 g/mol
Exact Mass742.26
IUPAC Name5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide
SMILESCN1CCC(C#Cc2cccc(-n3nc(C(N)=O)c4c[n+](C5CN(C)C(=O)C5C#Cc5cccc(-n6nc(C(N)=O)c7cnccc76)c5)c(C#N)cc43)c2)C1=O
InChIInChI=1S/C41H31N11O4/c1-48-16-14-26(40(48)55)11-9-24-5-3-8-28(17-24)52-34-19-29(20-42)50(22-32(34)37(47-52)39(44)54)35-23-49(2)41(56)30(35)12-10-25-6-4-7-27(18-25)51-33-13-15-45-21-31(33)36(46-51)38(43)53/h3-8,13,15,17-19,21-22,26,30,35H,14,16,23H2,1-2H3,(H3-,43,44,53,54)/p+1
InChIKeyUQSXWTUWIWACFZ-UHFFFAOYSA-O
XLogP1.63
TPSA203.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.78
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide?
The IUPAC name of 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide (CID 123184310) is 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide.
What is the SMILES notation for 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide?
The canonical SMILES for 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide is CN1CCC(C#Cc2cccc(-n3nc(C(N)=O)c4c[n+](C5CN(C)C(=O)C5C#Cc5cccc(-n6nc(C(N)=O)c7cnccc76)c5)c(C#N)cc43)c2)C1=O.
What is the InChIKey of 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide?
The InChIKey is UQSXWTUWIWACFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H31N11O4/c1-48-16-14-26(40(48)55)11-9-24-5-3-8-28(17-24)52-34-19-29(20-42)50(22-32(34)37(47-52)39(44)54)35-23-49(2)41(56)30(35)12-10-25-6-4-7-27(18-25)51-33-13-15-45-21-31(33)36(46-51)38(43)53/h3-8,13,15,17-19,21-22,26,30,35H,14,16,23H2,1-2H3,(H3-,43,44,53,54)/p+1.
What are the key properties of 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide?
5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide has a molecular weight of 742.78 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-(3-carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide is sourced from PubChem (CID 123184310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).