[4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium

C40H34N10O6 — CID 134463048

IUPAC[4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium
SMILESCOc1ccc(-n2nc(NC=O)c3c2C(=O)N(c2ccc(/N=[N+](\[O-])c4ccc(N5CCc6c(C(N)=O)nn(-c7ccc(C)cc7)c6C5=O)cc4)cc2)CC3)cc1
InChIInChI=1S/C40H34N10O6/c1-24-3-7-28(8-4-24)48-35-32(34(44-48)37(41)52)19-21-46(39(35)53)27-11-13-30(14-12-27)50(55)43-25-5-9-26(10-6-25)47-22-20-33-36(40(47)54)49(45-38(33)42-23-51)29-15-17-31(56-2)18-16-29/h3-18,23H,19-22H2,1-2H3,(H2,41,52)(H,42,45,51)/b50-43-
InChIKeyRORXRLPZNUCJEZ-BRGRJDHNSA-N
MW750.78 g/mol
LogP5.37
Rot. Bonds10

About [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium

[4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium (PubChem CID 134463048) has the molecular formula C40H34N10O6 and a molecular weight of 750.78 g/mol. Its IUPAC name is [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium.

Molecular Properties

Compound Name[4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium
PubChem CID134463048
Molecular FormulaC40H34N10O6
Molecular Weight750.78 g/mol
Exact Mass750.27
IUPAC Name[4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium
SMILESCOc1ccc(-n2nc(NC=O)c3c2C(=O)N(c2ccc(/N=[N+](\[O-])c4ccc(N5CCc6c(C(N)=O)nn(-c7ccc(C)cc7)c6C5=O)cc4)cc2)CC3)cc1
InChIInChI=1S/C40H34N10O6/c1-24-3-7-28(8-4-24)48-35-32(34(44-48)37(41)52)19-21-46(39(35)53)27-11-13-30(14-12-27)50(55)43-25-5-9-26(10-6-25)47-22-20-33-36(40(47)54)49(45-38(33)42-23-51)29-15-17-31(56-2)18-16-29/h3-18,23H,19-22H2,1-2H3,(H2,41,52)(H,42,45,51)/b50-43-
InChIKeyRORXRLPZNUCJEZ-BRGRJDHNSA-N
XLogP5.37
TPSA196.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.78
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?
The IUPAC name of [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium (CID 134463048) is [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium.
What is the SMILES notation for [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?
The canonical SMILES for [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium is COc1ccc(-n2nc(NC=O)c3c2C(=O)N(c2ccc(/N=[N+](\[O-])c4ccc(N5CCc6c(C(N)=O)nn(-c7ccc(C)cc7)c6C5=O)cc4)cc2)CC3)cc1.
What is the InChIKey of [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?
The InChIKey is RORXRLPZNUCJEZ-BRGRJDHNSA-N. The full InChI is InChI=1S/C40H34N10O6/c1-24-3-7-28(8-4-24)48-35-32(34(44-48)37(41)52)19-21-46(39(35)53)27-11-13-30(14-12-27)50(55)43-25-5-9-26(10-6-25)47-22-20-33-36(40(47)54)49(45-38(33)42-23-51)29-15-17-31(56-2)18-16-29/h3-18,23H,19-22H2,1-2H3,(H2,41,52)(H,42,45,51)/b50-43-.
What are the key properties of [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium?
[4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium has a molecular weight of 750.78 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-carbamoyl-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[4-[3-formamido-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imino-oxidoazanium is sourced from PubChem (CID 134463048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).