hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium

C30H23N6O8V- — CID 20615860

IUPAChydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium
SMILESCc1c(/C=C/C=c2/c(C)c3c([nH]c2=O)=NN(c2cc[c-]cc2)C3=O)c(O)[nH]c2nn(-c3ccc(C(=O)O)cc3)c(=O)c1-2.OO.[V]
InChIInChI=1S/C30H21N6O6.H2O2.V/c1-15-20(26(37)31-24-22(15)28(39)35(33-24)18-7-4-3-5-8-18)9-6-10-21-16(2)23-25(32-27(21)38)34-36(29(23)40)19-13-11-17(12-14-19)30(41)42;1-2;/h4-14H,1-2H3,(H,41,42)(H,31,33,37)(H2,32,34,38);1-2H;/q-1;;/b10-6+,20-9-;;
InChIKeyLZZVFWGKBMSCIT-RYUMDZEESA-N
MW646.49 g/mol
LogP1.88
Rot. Bonds5

About hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium

hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium (PubChem CID 20615860) has the molecular formula C30H23N6O8V- and a molecular weight of 646.49 g/mol. Its IUPAC name is hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium.

Molecular Properties

Compound Namehydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium
PubChem CID20615860
Molecular FormulaC30H23N6O8V-
Molecular Weight646.49 g/mol
Exact Mass646.10
IUPAC Namehydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium
SMILESCc1c(/C=C/C=c2/c(C)c3c([nH]c2=O)=NN(c2cc[c-]cc2)C3=O)c(O)[nH]c2nn(-c3ccc(C(=O)O)cc3)c(=O)c1-2.OO.[V]
InChIInChI=1S/C30H21N6O6.H2O2.V/c1-15-20(26(37)31-24-22(15)28(39)35(33-24)18-7-4-3-5-8-18)9-6-10-21-16(2)23-25(32-27(21)38)34-36(29(23)40)19-13-11-17(12-14-19)30(41)42;1-2;/h4-14H,1-2H3,(H,41,42)(H,31,33,37)(H2,32,34,38);1-2H;/q-1;;/b10-6+,20-9-;;
InChIKeyLZZVFWGKBMSCIT-RYUMDZEESA-N
XLogP1.88
TPSA214.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.49
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium?
The IUPAC name of hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium (CID 20615860) is hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium.
What is the SMILES notation for hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium?
The canonical SMILES for hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium is Cc1c(/C=C/C=c2/c(C)c3c([nH]c2=O)=NN(c2cc[c-]cc2)C3=O)c(O)[nH]c2nn(-c3ccc(C(=O)O)cc3)c(=O)c1-2.OO.[V].
What is the InChIKey of hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium?
The InChIKey is LZZVFWGKBMSCIT-RYUMDZEESA-N. The full InChI is InChI=1S/C30H21N6O6.H2O2.V/c1-15-20(26(37)31-24-22(15)28(39)35(33-24)18-7-4-3-5-8-18)9-6-10-21-16(2)23-25(32-27(21)38)34-36(29(23)40)19-13-11-17(12-14-19)30(41)42;1-2;/h4-14H,1-2H3,(H,41,42)(H,31,33,37)(H2,32,34,38);1-2H;/q-1;;/b10-6+,20-9-;;.
What are the key properties of hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium?
hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium has a molecular weight of 646.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;4-[6-hydroxy-4-methyl-5-[(E,3Z)-3-(4-methyl-3,6-dioxo-2-phenyl-7H-pyrazolo[3,4-b]pyridin-5-ylidene)prop-1-enyl]-3-oxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;vanadium is sourced from PubChem (CID 20615860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).