4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile

C13H12N4O2S — CID 121170823

IUPAC4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1
InChIInChI=1S/C13H12N4O2S/c14-9-11-1-3-13(4-2-11)20(18,19)16-7-8-17-12(10-16)5-6-15-17/h1-6H,7-8,10H2
InChIKeySIHIYBRUESPNJD-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.96
Rot. Bonds2

About 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile

4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile (PubChem CID 121170823) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile
PubChem CID121170823
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1
InChIInChI=1S/C13H12N4O2S/c14-9-11-1-3-13(4-2-11)20(18,19)16-7-8-17-12(10-16)5-6-15-17/h1-6H,7-8,10H2
InChIKeySIHIYBRUESPNJD-UHFFFAOYSA-N
XLogP0.96
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)phenoxy]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile?
The IUPAC name of 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile (CID 121170823) is 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile?
The canonical SMILES for 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1.
What is the InChIKey of 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile?
The InChIKey is SIHIYBRUESPNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-9-11-1-3-13(4-2-11)20(18,19)16-7-8-17-12(10-16)5-6-15-17/h1-6H,7-8,10H2.
What are the key properties of 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile?
4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile has a molecular weight of 288.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile is sourced from PubChem (CID 121170823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).