3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C15H26N4O4S — CID 56904188

IUPAC3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCN(C)S(=O)(=O)CCCN1CCCn2nc(CCC(=O)O)cc2C1
InChIInChI=1S/C15H26N4O4S/c1-17(2)24(22,23)10-4-8-18-7-3-9-19-14(12-18)11-13(16-19)5-6-15(20)21/h11H,3-10,12H2,1-2H3,(H,20,21)
InChIKeyRYQODVWRELOZKK-UHFFFAOYSA-N
MW358.46 g/mol
LogP0.39
Rot. Bonds8

About 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56904188) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56904188
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC Name3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCN(C)S(=O)(=O)CCCN1CCCn2nc(CCC(=O)O)cc2C1
InChIInChI=1S/C15H26N4O4S/c1-17(2)24(22,23)10-4-8-18-7-3-9-19-14(12-18)11-13(16-19)5-6-15(20)21/h11H,3-10,12H2,1-2H3,(H,20,21)
InChIKeyRYQODVWRELOZKK-UHFFFAOYSA-N
XLogP0.39
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886037
3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 95873784
3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56912890
3-[5-[2-(1,1-dioxothiolan-3-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886357
3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 95874695
3-[5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56915124
3-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-N,N-dimethylpropane-1-sulfonamide
CID 91779057
2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 56883202
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
3-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56897581
3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72916887

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56904188) is 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is CN(C)S(=O)(=O)CCCN1CCCn2nc(CCC(=O)O)cc2C1.
What is the InChIKey of 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is RYQODVWRELOZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-17(2)24(22,23)10-4-8-18-7-3-9-19-14(12-18)11-13(16-19)5-6-15(20)21/h11H,3-10,12H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 358.46 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56904188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).