3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

C17H21N3O4S — CID 91761547

IUPAC3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C17H21N3O4S/c21-13-14-11-15-12-19(8-4-9-20(15)18-14)17(22)7-10-25(23,24)16-5-2-1-3-6-16/h1-3,5-6,11,21H,4,7-10,12-13H2
InChIKeyKMSNNPWTQVUZIA-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.97
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (PubChem CID 91761547) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
PubChem CID91761547
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C17H21N3O4S/c21-13-14-11-15-12-19(8-4-9-20(15)18-14)17(22)7-10-25(23,24)16-5-2-1-3-6-16/h1-3,5-6,11,21H,4,7-10,12-13H2
InChIKeyKMSNNPWTQVUZIA-UHFFFAOYSA-N
XLogP0.97
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (CID 91761547) is 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The InChIKey is KMSNNPWTQVUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-13-14-11-15-12-19(8-4-9-20(15)18-14)17(22)7-10-25(23,24)16-5-2-1-3-6-16/h1-3,5-6,11,21H,4,7-10,12-13H2.
What are the key properties of 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one has a molecular weight of 363.44 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is sourced from PubChem (CID 91761547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).