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

C19H14BrN3S — CID 27372817

IUPAC4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
SMILESBrc1ccc(CSc2nccn3nc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C19H14BrN3S/c20-16-8-6-14(7-9-16)13-24-19-18-12-17(15-4-2-1-3-5-15)22-23(18)11-10-21-19/h1-12H,13H2
InChIKeyUKGYELRMZTVIFT-UHFFFAOYSA-N
MW396.31 g/mol
LogP5.45
Rot. Bonds4

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

4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine (PubChem CID 27372817) has the molecular formula C19H14BrN3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
PubChem CID27372817
Molecular FormulaC19H14BrN3S
Molecular Weight396.31 g/mol
Exact Mass395.01
IUPAC Name4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
SMILESBrc1ccc(CSc2nccn3nc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C19H14BrN3S/c20-16-8-6-14(7-9-16)13-24-19-18-12-17(15-4-2-1-3-5-15)22-23(18)11-10-21-19/h1-12H,13H2
InChIKeyUKGYELRMZTVIFT-UHFFFAOYSA-N
XLogP5.45
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine (CID 27372817) is 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine is Brc1ccc(CSc2nccn3nc(-c4ccccc4)cc23)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine?
The InChIKey is UKGYELRMZTVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3S/c20-16-8-6-14(7-9-16)13-24-19-18-12-17(15-4-2-1-3-5-15)22-23(18)11-10-21-19/h1-12H,13H2.
What are the key properties of 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine?
4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine has a molecular weight of 396.31 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 27372817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).