2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide

C17H21N3O3S — CID 167941623

IUPAC2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide
SMILESO=S1(=O)CCON(Cc2nn(-c3ccccc3)c3c2CCC3)CC1
InChIInChI=1S/C17H21N3O3S/c21-24(22)11-9-19(23-10-12-24)13-16-15-7-4-8-17(15)20(18-16)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
InChIKeyGXNZDHUICFXYPZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.52
Rot. Bonds3

About 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide

2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide (PubChem CID 167941623) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide.

Molecular Properties

Compound Name2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide
PubChem CID167941623
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide
SMILESO=S1(=O)CCON(Cc2nn(-c3ccccc3)c3c2CCC3)CC1
InChIInChI=1S/C17H21N3O3S/c21-24(22)11-9-19(23-10-12-24)13-16-15-7-4-8-17(15)20(18-16)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
InChIKeyGXNZDHUICFXYPZ-UHFFFAOYSA-N
XLogP1.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 14576151
1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 119904476
(3S,4S)-4-methyl-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 122120805
3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 56528673
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]thiomorpholine-4-carboxamide
CID 71938738
(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate
CID 97016585
3-pentyl-1-phenyl-4,5,6,7-tetrahydroindazole
CID 102460361
3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 52810459
2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 167761102
3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole
CID 139238265
8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione
CID 52810471
N-[2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methoxy]phenyl]acetamide
CID 126780198

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide?
The IUPAC name of 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide (CID 167941623) is 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide.
What is the SMILES notation for 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide?
The canonical SMILES for 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide is O=S1(=O)CCON(Cc2nn(-c3ccccc3)c3c2CCC3)CC1.
What is the InChIKey of 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide?
The InChIKey is GXNZDHUICFXYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-24(22)11-9-19(23-10-12-24)13-16-15-7-4-8-17(15)20(18-16)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2.
What are the key properties of 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide?
2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide has a molecular weight of 347.44 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,5,2-oxathiazepane 5,5-dioxide is sourced from PubChem (CID 167941623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).