4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine

C19H13ClFN3S — CID 27372820

IUPAC4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
SMILESFc1ccc(CSc2nccn3nc(-c4ccccc4)cc23)c(Cl)c1
InChIInChI=1S/C19H13ClFN3S/c20-16-10-15(21)7-6-14(16)12-25-19-18-11-17(13-4-2-1-3-5-13)23-24(18)9-8-22-19/h1-11H,12H2
InChIKeyCBSMRNGLBNODFD-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.48
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine

4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine (PubChem CID 27372820) has the molecular formula C19H13ClFN3S and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
PubChem CID27372820
Molecular FormulaC19H13ClFN3S
Molecular Weight369.85 g/mol
Exact Mass369.05
IUPAC Name4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
SMILESFc1ccc(CSc2nccn3nc(-c4ccccc4)cc23)c(Cl)c1
InChIInChI=1S/C19H13ClFN3S/c20-16-10-15(21)7-6-14(16)12-25-19-18-11-17(13-4-2-1-3-5-13)23-24(18)9-8-22-19/h1-11H,12H2
InChIKeyCBSMRNGLBNODFD-UHFFFAOYSA-N
XLogP5.48
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine (CID 27372820) is 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine is Fc1ccc(CSc2nccn3nc(-c4ccccc4)cc23)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine?
The InChIKey is CBSMRNGLBNODFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3S/c20-16-10-15(21)7-6-14(16)12-25-19-18-11-17(13-4-2-1-3-5-13)23-24(18)9-8-22-19/h1-11H,12H2.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine?
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine has a molecular weight of 369.85 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 27372820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).