4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid

C18H12BrFN4O3S — CID 10322146

IUPAC4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C18H12BrFN4O3S/c19-14-10-21-24-17(22-11-5-7-12(8-6-11)28(25,26)27)9-16(23-18(14)24)13-3-1-2-4-15(13)20/h1-10,22H,(H,25,26,27)
InChIKeyQUBWYDKHFQLPBO-UHFFFAOYSA-N
MW463.29 g/mol
LogP4.29
Rot. Bonds4

About 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid

4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid (PubChem CID 10322146) has the molecular formula C18H12BrFN4O3S and a molecular weight of 463.29 g/mol. Its IUPAC name is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid
PubChem CID10322146
Molecular FormulaC18H12BrFN4O3S
Molecular Weight463.29 g/mol
Exact Mass461.98
IUPAC Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C18H12BrFN4O3S/c19-14-10-21-24-17(22-11-5-7-12(8-6-11)28(25,26)27)9-16(23-18(14)24)13-3-1-2-4-15(13)20/h1-10,22H,(H,25,26,27)
InChIKeyQUBWYDKHFQLPBO-UHFFFAOYSA-N
XLogP4.29
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid (CID 10322146) is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid?
The InChIKey is QUBWYDKHFQLPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4O3S/c19-14-10-21-24-17(22-11-5-7-12(8-6-11)28(25,26)27)9-16(23-18(14)24)13-3-1-2-4-15(13)20/h1-10,22H,(H,25,26,27).
What are the key properties of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid?
4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid has a molecular weight of 463.29 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 10322146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).