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

C14H21N5O2S — CID 97467119

IUPAC7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C14H21N5O2S/c1-2-10-22(20,21)18-7-4-14-15-11-13(19(14)9-8-18)12-17-6-3-5-16-17/h3,5-6,11H,2,4,7-10,12H2,1H3
InChIKeyMYADXJPBSRAMJT-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.73
Rot. Bonds5

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

7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467119) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467119
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C14H21N5O2S/c1-2-10-22(20,21)18-7-4-14-15-11-13(19(14)9-8-18)12-17-6-3-5-16-17/h3,5-6,11H,2,4,7-10,12H2,1H3
InChIKeyMYADXJPBSRAMJT-UHFFFAOYSA-N
XLogP0.73
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467119) is 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is CCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1.
What is the InChIKey of 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is MYADXJPBSRAMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-2-10-22(20,21)18-7-4-14-15-11-13(19(14)9-8-18)12-17-6-3-5-16-17/h3,5-6,11H,2,4,7-10,12H2,1H3.
What are the key properties of 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 323.42 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).