8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C12H17N5O2S — CID 97413599

IUPAC8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCS(=O)(=O)N1CCCn2cnc(Cn3cccn3)c2C1
InChIInChI=1S/C12H17N5O2S/c1-20(18,19)17-7-3-5-15-10-13-11(12(15)9-17)8-16-6-2-4-14-16/h2,4,6,10H,3,5,7-9H2,1H3
InChIKeyWFPJQKCXFLTLLW-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.29
Rot. Bonds3

About 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97413599) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97413599
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCS(=O)(=O)N1CCCn2cnc(Cn3cccn3)c2C1
InChIInChI=1S/C12H17N5O2S/c1-20(18,19)17-7-3-5-15-10-13-11(12(15)9-17)8-16-6-2-4-14-16/h2,4,6,10H,3,5,7-9H2,1H3
InChIKeyWFPJQKCXFLTLLW-UHFFFAOYSA-N
XLogP0.29
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97413599) is 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is CS(=O)(=O)N1CCCn2cnc(Cn3cccn3)c2C1.
What is the InChIKey of 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is WFPJQKCXFLTLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-20(18,19)17-7-3-5-15-10-13-11(12(15)9-17)8-16-6-2-4-14-16/h2,4,6,10H,3,5,7-9H2,1H3.
What are the key properties of 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 295.37 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97413599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).