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

C19H13BrClFN4O2S — CID 21066315

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C19H13BrClFN4O2S/c20-15-11-24-26-18(23-10-12-5-7-13(8-6-12)29(21,27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)22/h1-9,11,23H,10H2
InChIKeyROYUZJRILJDVGJ-UHFFFAOYSA-N
MW495.76 g/mol
LogP4.84
Rot. Bonds5

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

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride (PubChem CID 21066315) has the molecular formula C19H13BrClFN4O2S and a molecular weight of 495.76 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride
PubChem CID21066315
Molecular FormulaC19H13BrClFN4O2S
Molecular Weight495.76 g/mol
Exact Mass493.96
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C19H13BrClFN4O2S/c20-15-11-24-26-18(23-10-12-5-7-13(8-6-12)29(21,27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)22/h1-9,11,23H,10H2
InChIKeyROYUZJRILJDVGJ-UHFFFAOYSA-N
XLogP4.84
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.76
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]benzenesulfonyl chloride?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride (CID 21066315) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride is O=S(=O)(Cl)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]benzenesulfonyl chloride?
The InChIKey is ROYUZJRILJDVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClFN4O2S/c20-15-11-24-26-18(23-10-12-5-7-13(8-6-12)29(21,27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)22/h1-9,11,23H,10H2.
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonyl chloride has a molecular weight of 495.76 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 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]benzenesulfonyl chloride is sourced from PubChem (CID 21066315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).