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

C18H12BrFN4S — CID 71022250

IUPAC4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol
SMILESFc1ccccc1-c1cc(Nc2ccc(S)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H12BrFN4S/c19-14-10-21-24-17(22-11-5-7-12(25)8-6-11)9-16(23-18(14)24)13-3-1-2-4-15(13)20/h1-10,22,25H
InChIKeySNAWQLSRDAHFQV-UHFFFAOYSA-N
MW415.29 g/mol
LogP5.33
Rot. Bonds3

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

4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol (PubChem CID 71022250) has the molecular formula C18H12BrFN4S and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol.

Molecular Properties

Compound Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol
PubChem CID71022250
Molecular FormulaC18H12BrFN4S
Molecular Weight415.29 g/mol
Exact Mass414.00
IUPAC Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol
SMILESFc1ccccc1-c1cc(Nc2ccc(S)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H12BrFN4S/c19-14-10-21-24-17(22-11-5-7-12(25)8-6-11)9-16(23-18(14)24)13-3-1-2-4-15(13)20/h1-10,22,25H
InChIKeySNAWQLSRDAHFQV-UHFFFAOYSA-N
XLogP5.33
TPSA42.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_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]benzenethiol?
The IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol (CID 71022250) is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol.
What is the SMILES notation for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol?
The canonical SMILES for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol is Fc1ccccc1-c1cc(Nc2ccc(S)cc2)n2ncc(Br)c2n1.
What is the InChIKey of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol?
The InChIKey is SNAWQLSRDAHFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4S/c19-14-10-21-24-17(22-11-5-7-12(25)8-6-11)9-16(23-18(14)24)13-3-1-2-4-15(13)20/h1-10,22,25H.
What are the key properties of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol?
4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol has a molecular weight of 415.29 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzenethiol is sourced from PubChem (CID 71022250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).