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

C14H21N5O2S — CID 118739162

IUPAC8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCCS(=O)(=O)N1Cc2nccn2CC(Cn2cccn2)C1
InChIInChI=1S/C14H21N5O2S/c1-2-8-22(20,21)19-11-13(10-18-6-3-4-16-18)9-17-7-5-15-14(17)12-19/h3-7,13H,2,8-12H2,1H3
InChIKeyFJFOKGRYZHTYHT-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.95
Rot. Bonds5

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

8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118739162) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118739162
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCCCS(=O)(=O)N1Cc2nccn2CC(Cn2cccn2)C1
InChIInChI=1S/C14H21N5O2S/c1-2-8-22(20,21)19-11-13(10-18-6-3-4-16-18)9-17-7-5-15-14(17)12-19/h3-7,13H,2,8-12H2,1H3
InChIKeyFJFOKGRYZHTYHT-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118739162) is 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is CCCS(=O)(=O)N1Cc2nccn2CC(Cn2cccn2)C1.
What is the InChIKey of 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is FJFOKGRYZHTYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-2-8-22(20,21)19-11-13(10-18-6-3-4-16-18)9-17-7-5-15-14(17)12-19/h3-7,13H,2,8-12H2,1H3.
What are the key properties of 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 323.42 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propylsulfonyl-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118739162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).