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

C19H14BrFN4O3S — CID 21066314

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C19H14BrFN4O3S/c20-15-11-23-25-18(22-10-12-5-7-13(8-6-12)29(26,27)28)9-17(24-19(15)25)14-3-1-2-4-16(14)21/h1-9,11,22H,10H2,(H,26,27,28)
InChIKeyCFSCYYOACNGJHX-UHFFFAOYSA-N
MW477.32 g/mol
LogP4.16
Rot. Bonds5

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

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid (PubChem CID 21066314) has the molecular formula C19H14BrFN4O3S and a molecular weight of 477.32 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid
PubChem CID21066314
Molecular FormulaC19H14BrFN4O3S
Molecular Weight477.32 g/mol
Exact Mass476.00
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C19H14BrFN4O3S/c20-15-11-23-25-18(22-10-12-5-7-13(8-6-12)29(26,27)28)9-17(24-19(15)25)14-3-1-2-4-16(14)21/h1-9,11,22H,10H2,(H,26,27,28)
InChIKeyCFSCYYOACNGJHX-UHFFFAOYSA-N
XLogP4.16
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 54.16
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]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid (CID 21066314) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid?
The InChIKey is CFSCYYOACNGJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4O3S/c20-15-11-23-25-18(22-10-12-5-7-13(8-6-12)29(26,27)28)9-17(24-19(15)25)14-3-1-2-4-16(14)21/h1-9,11,22H,10H2,(H,26,27,28).
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonic acid has a molecular weight of 477.32 g/mol, XLogP of 4.16, 5 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]methyl]benzenesulfonic acid is sourced from PubChem (CID 21066314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).