2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine

C19H13BrFN3S — CID 45498918

IUPAC2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
SMILESFc1cccc(CSc2nccn3nc(-c4ccc(Br)cc4)cc23)c1
InChIInChI=1S/C19H13BrFN3S/c20-15-6-4-14(5-7-15)17-11-18-19(22-8-9-24(18)23-17)25-12-13-2-1-3-16(21)10-13/h1-11H,12H2
InChIKeyGDUSXTFCPSOYRM-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.59
Rot. Bonds4

About 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine

2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine (PubChem CID 45498918) has the molecular formula C19H13BrFN3S and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
PubChem CID45498918
Molecular FormulaC19H13BrFN3S
Molecular Weight414.30 g/mol
Exact Mass413.00
IUPAC Name2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
SMILESFc1cccc(CSc2nccn3nc(-c4ccc(Br)cc4)cc23)c1
InChIInChI=1S/C19H13BrFN3S/c20-15-6-4-14(5-7-15)17-11-18-19(22-8-9-24(18)23-17)25-12-13-2-1-3-16(21)10-13/h1-11H,12H2
InChIKeyGDUSXTFCPSOYRM-UHFFFAOYSA-N
XLogP5.59
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 45498914
4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
CID 27372817
2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 27372818
2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine
CID 45498910
2-(3-chlorophenyl)-4-[(3-chlorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 45498350
4-benzylsulfanyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine
CID 27372827
4-ethylsulfanyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
CID 50772078
2-(4-chlorophenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 45498876
1-(4-bromophenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 30632305
N-(4-bromo-2-fluorophenyl)-2-[2-(4-ethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27372034
4-[(2-chlorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
CID 27372809
4-[(4-methylphenyl)methylsulfanyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
CID 27373086

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine (CID 45498918) is 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine is Fc1cccc(CSc2nccn3nc(-c4ccc(Br)cc4)cc23)c1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The InChIKey is GDUSXTFCPSOYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3S/c20-15-6-4-14(5-7-15)17-11-18-19(22-8-9-24(18)23-17)25-12-13-2-1-3-16(21)10-13/h1-11H,12H2.
What are the key properties of 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine has a molecular weight of 414.30 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(3-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 45498918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).