1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione

C11H8N4S — CID 3077006

IUPAC1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione
SMILESS=c1cnc2c(cnn2-c2ccccc2)[nH]1
InChIInChI=1S/C11H8N4S/c16-10-7-12-11-9(14-10)6-13-15(11)8-4-2-1-3-5-8/h1-7H,(H,14,16)
InChIKeyATVSJHQGKOKJHZ-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.48
Rot. Bonds1

About 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione

1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione (PubChem CID 3077006) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione.

Molecular Properties

Compound Name1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione
PubChem CID3077006
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione
SMILESS=c1cnc2c(cnn2-c2ccccc2)[nH]1
InChIInChI=1S/C11H8N4S/c16-10-7-12-11-9(14-10)6-13-15(11)8-4-2-1-3-5-8/h1-7H,(H,14,16)
InChIKeyATVSJHQGKOKJHZ-UHFFFAOYSA-N
XLogP2.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione?
The IUPAC name of 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione (CID 3077006) is 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione.
What is the SMILES notation for 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione?
The canonical SMILES for 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione is S=c1cnc2c(cnn2-c2ccccc2)[nH]1.
What is the InChIKey of 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione?
The InChIKey is ATVSJHQGKOKJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c16-10-7-12-11-9(14-10)6-13-15(11)8-4-2-1-3-5-8/h1-7H,(H,14,16).
What are the key properties of 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione?
1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione has a molecular weight of 228.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4H-pyrazolo[4,5-b]pyrazine-5-thione is sourced from PubChem (CID 3077006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).