7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C13H19N5O2S — CID 97467118

IUPAC7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C13H19N5O2S/c1-2-21(19,20)17-7-4-13-14-10-12(18(13)9-8-17)11-16-6-3-5-15-16/h3,5-6,10H,2,4,7-9,11H2,1H3
InChIKeyVFQODEXMLKMQJO-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.34
Rot. Bonds4

About 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467118) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467118
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC Name7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C13H19N5O2S/c1-2-21(19,20)17-7-4-13-14-10-12(18(13)9-8-17)11-16-6-3-5-15-16/h3,5-6,10H,2,4,7-9,11H2,1H3
InChIKeyVFQODEXMLKMQJO-UHFFFAOYSA-N
XLogP0.34
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 ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467118) is 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is CCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1.
What is the InChIKey of 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is VFQODEXMLKMQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-2-21(19,20)17-7-4-13-14-10-12(18(13)9-8-17)11-16-6-3-5-15-16/h3,5-6,10H,2,4,7-9,11H2,1H3.
What are the key properties of 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 309.39 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).