[7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid

C25H26FN5O4S — CID 142870784

About [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid

[7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid (PubChem CID 142870784) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid.

Molecular Properties

• Compound Name: [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid
• PubChem CID: 142870784
• Molecular Formula: C25H26FN5O4S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.17
• IUPAC Name: [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid
• SMILES: CCCC(=O)NCc1ccc(CNc2cc(-c3ccccc3O)nc3c(SF)cnn23)cc1.O=CO
• InChI: InChI=1S/C24H24FN5O2S.CH2O2/c1-2-5-23(32)27-14-17-10-8-16(9-11-17)13-26-22-12-19(18-6-3-4-7-20(18)31)29-24-21(33-25)15-28-30(22)24;2-1-3/h3-4,6-12,15,26,31H,2,5,13-14H2,1H3,(H,27,32);1H,(H,2,3)
• InChIKey: WLXKVZJMSPAPGP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 128.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid?

The IUPAC name of [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid (CID 142870784) is [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid.

What is the SMILES notation for [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid?

The canonical SMILES for [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid is CCCC(=O)NCc1ccc(CNc2cc(-c3ccccc3O)nc3c(SF)cnn23)cc1.O=CO.

What is the InChIKey of [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid?

The InChIKey is WLXKVZJMSPAPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2S.CH2O2/c1-2-5-23(32)27-14-17-10-8-16(9-11-17)13-26-22-12-19(18-6-3-4-7-20(18)31)29-24-21(33-25)15-28-30(22)24;2-1-3/h3-4,6-12,15,26,31H,2,5,13-14H2,1H3,(H,27,32);1H,(H,2,3).

What are the key properties of [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid?

[7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid has a molecular weight of 511.58 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid is sourced from PubChem (CID 142870784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).