5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid

C9H13N3O6S2 — CID 61057314

IUPAC5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O6S2/c13-9(14)7-4-10-12-8(7)20(17,18)11-3-6-1-2-19(15,16)5-6/h4,6,11H,1-3,5H2,(H,10,12)(H,13,14)
InChIKeyHCTIUKHMPBPITF-UHFFFAOYSA-N
MW323.35 g/mol
LogP-1.18
Rot. Bonds5

About 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid

5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 61057314) has the molecular formula C9H13N3O6S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID61057314
Molecular FormulaC9H13N3O6S2
Molecular Weight323.35 g/mol
Exact Mass323.02
IUPAC Name5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O6S2/c13-9(14)7-4-10-12-8(7)20(17,18)11-3-6-1-2-19(15,16)5-6/h4,6,11H,1-3,5H2,(H,10,12)(H,13,14)
InChIKeyHCTIUKHMPBPITF-UHFFFAOYSA-N
XLogP-1.18
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(oxolan-3-ylmethylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 54931892
N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-5-sulfonamide
CID 102692339
4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61057312
ethyl 5-(cyclopropylmethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60727337
5-[(1-hydroxycyclopentyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 65105351
5-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 115454212
5-[(4-hydroxyphenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 114331344
2-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]acetic acid
CID 61057638
5-(3-aminopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 62274009
4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81243983
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-sulfonamide
CID 62145464
5-[(2-hydroxycyclohexyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 62359993

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 61057314) is 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1S(=O)(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is HCTIUKHMPBPITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S2/c13-9(14)7-4-10-12-8(7)20(17,18)11-3-6-1-2-19(15,16)5-6/h4,6,11H,1-3,5H2,(H,10,12)(H,13,14).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of -1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 61057314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).