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

C15H23N5O2S — CID 97467122

IUPAC7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCCCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C15H23N5O2S/c1-2-3-11-23(21,22)19-8-5-15-16-12-14(20(15)10-9-19)13-18-7-4-6-17-18/h4,6-7,12H,2-3,5,8-11,13H2,1H3
InChIKeyISKIFAFPNFWLBA-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.12
Rot. Bonds6

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

7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467122) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467122
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCCCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C15H23N5O2S/c1-2-3-11-23(21,22)19-8-5-15-16-12-14(20(15)10-9-19)13-18-7-4-6-17-18/h4,6-7,12H,2-3,5,8-11,13H2,1H3
InChIKeyISKIFAFPNFWLBA-UHFFFAOYSA-N
XLogP1.12
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467122) is 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is CCCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1.
What is the InChIKey of 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is ISKIFAFPNFWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-2-3-11-23(21,22)19-8-5-15-16-12-14(20(15)10-9-19)13-18-7-4-6-17-18/h4,6-7,12H,2-3,5,8-11,13H2,1H3.
What are the key properties of 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 337.45 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).