3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate

C13H8N7O3- — CID 162680019

IUPAC3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate
SMILESO=C1NC([O-])=NC2=NN(c3ccc(-c4cn[nH]n4)cc3)C(=O)C12
InChIInChI=1S/C13H9N7O3/c21-11-9-10(15-13(23)16-11)18-20(12(9)22)7-3-1-6(2-4-7)8-5-14-19-17-8/h1-5,9H,(H,14,17,19)(H2,15,16,18,21,23)/p-1
InChIKeySNMFVRRSYRZLMM-UHFFFAOYSA-M
MW310.25 g/mol
LogP-1.41
Rot. Bonds2

About 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate

3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate (PubChem CID 162680019) has the molecular formula C13H8N7O3- and a molecular weight of 310.25 g/mol. Its IUPAC name is 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate.

Molecular Properties

Compound Name3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate
PubChem CID162680019
Molecular FormulaC13H8N7O3-
Molecular Weight310.25 g/mol
Exact Mass310.07
IUPAC Name3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate
SMILESO=C1NC([O-])=NC2=NN(c3ccc(-c4cn[nH]n4)cc3)C(=O)C12
InChIInChI=1S/C13H9N7O3/c21-11-9-10(15-13(23)16-11)18-20(12(9)22)7-3-1-6(2-4-7)8-5-14-19-17-8/h1-5,9H,(H,14,17,19)(H2,15,16,18,21,23)/p-1
InChIKeySNMFVRRSYRZLMM-UHFFFAOYSA-M
XLogP-1.41
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate?
The IUPAC name of 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate (CID 162680019) is 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate.
What is the SMILES notation for 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate?
The canonical SMILES for 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate is O=C1NC([O-])=NC2=NN(c3ccc(-c4cn[nH]n4)cc3)C(=O)C12.
What is the InChIKey of 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate?
The InChIKey is SNMFVRRSYRZLMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9N7O3/c21-11-9-10(15-13(23)16-11)18-20(12(9)22)7-3-1-6(2-4-7)8-5-14-19-17-8/h1-5,9H,(H,14,17,19)(H2,15,16,18,21,23)/p-1.
What are the key properties of 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate?
3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate has a molecular weight of 310.25 g/mol, XLogP of -1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxo-2-[4-(2H-triazol-4-yl)phenyl]-3a,5-dihydropyrazolo[3,4-d]pyrimidin-6-olate is sourced from PubChem (CID 162680019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).