2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

C20H15N7O2S — CID 1259463

IUPAC2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESO=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C20H15N7O2S/c28-16-11-13(12-30-20-22-24-25-27(20)15-9-5-2-6-10-15)21-18-17(16)19(29)26(23-18)14-7-3-1-4-8-14/h1-11H,12H2,(H2,21,23,28)
InChIKeyAGKYOODUQOEVHZ-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.28
Rot. Bonds5

About 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 1259463) has the molecular formula C20H15N7O2S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID1259463
Molecular FormulaC20H15N7O2S
Molecular Weight417.45 g/mol
Exact Mass417.10
IUPAC Name2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESO=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C20H15N7O2S/c28-16-11-13(12-30-20-22-24-25-27(20)15-9-5-2-6-10-15)21-18-17(16)19(29)26(23-18)14-7-3-1-4-8-14/h1-11H,12H2,(H2,21,23,28)
InChIKeyAGKYOODUQOEVHZ-UHFFFAOYSA-N
XLogP2.28
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (CID 1259463) is 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is AGKYOODUQOEVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O2S/c28-16-11-13(12-30-20-22-24-25-27(20)15-9-5-2-6-10-15)21-18-17(16)19(29)26(23-18)14-7-3-1-4-8-14/h1-11H,12H2,(H2,21,23,28).
What are the key properties of 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 417.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 1259463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).