8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C13H19N5O2S — CID 118740748

IUPAC8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCS(=O)(=O)N1Cc2nccn2CC(Cn2cccn2)C1
InChIInChI=1S/C13H19N5O2S/c1-2-21(19,20)18-10-12(9-17-6-3-4-15-17)8-16-7-5-14-13(16)11-18/h3-7,12H,2,8-11H2,1H3
InChIKeyASIJVPAZLKYNSM-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.56
Rot. Bonds4

About 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118740748) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118740748
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC Name8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCS(=O)(=O)N1Cc2nccn2CC(Cn2cccn2)C1
InChIInChI=1S/C13H19N5O2S/c1-2-21(19,20)18-10-12(9-17-6-3-4-15-17)8-16-7-5-14-13(16)11-18/h3-7,12H,2,8-11H2,1H3
InChIKeyASIJVPAZLKYNSM-UHFFFAOYSA-N
XLogP0.56
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118740748) is 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is CCS(=O)(=O)N1Cc2nccn2CC(Cn2cccn2)C1.
What is the InChIKey of 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is ASIJVPAZLKYNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-2-21(19,20)18-10-12(9-17-6-3-4-15-17)8-16-7-5-14-13(16)11-18/h3-7,12H,2,8-11H2,1H3.
What are the key properties of 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 309.39 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118740748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).