2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

C20H16FN3O2S — CID 17354991

IUPAC2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1ccc(SCc2cc(=O)c3c(=O)n(-c4ccc(F)cc4)[nH]c3[nH]2)cc1
InChIInChI=1S/C20H16FN3O2S/c1-12-2-8-16(9-3-12)27-11-14-10-17(25)18-19(22-14)23-24(20(18)26)15-6-4-13(21)5-7-15/h2-10H,11H2,1H3,(H2,22,23,25)
InChIKeyNIPMOQVQWDXTKE-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.75
Rot. Bonds4

About 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 17354991) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID17354991
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1ccc(SCc2cc(=O)c3c(=O)n(-c4ccc(F)cc4)[nH]c3[nH]2)cc1
InChIInChI=1S/C20H16FN3O2S/c1-12-2-8-16(9-3-12)27-11-14-10-17(25)18-19(22-14)23-24(20(18)26)15-6-4-13(21)5-7-15/h2-10H,11H2,1H3,(H2,22,23,25)
InChIKeyNIPMOQVQWDXTKE-UHFFFAOYSA-N
XLogP3.75
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (CID 17354991) is 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is Cc1ccc(SCc2cc(=O)c3c(=O)n(-c4ccc(F)cc4)[nH]c3[nH]2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is NIPMOQVQWDXTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-12-2-8-16(9-3-12)27-11-14-10-17(25)18-19(22-14)23-24(20(18)26)15-6-4-13(21)5-7-15/h2-10H,11H2,1H3,(H2,22,23,25).
What are the key properties of 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 381.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 17354991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).