3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid

C9H13N3O6S2 — CID 64526722

IUPAC3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)C2CCS(=O)(=O)CC2)n[nH]1
InChIInChI=1S/C9H13N3O6S2/c13-9(14)7-5-8(11-10-7)12-20(17,18)6-1-3-19(15,16)4-2-6/h5-6H,1-4H2,(H,13,14)(H2,10,11,12)
InChIKeyLJQPDJFPSPFPRH-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.57
Rot. Bonds4

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

3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64526722) has the molecular formula C9H13N3O6S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID64526722
Molecular FormulaC9H13N3O6S2
Molecular Weight323.35 g/mol
Exact Mass323.02
IUPAC Name3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)C2CCS(=O)(=O)CC2)n[nH]1
InChIInChI=1S/C9H13N3O6S2/c13-9(14)7-5-8(11-10-7)12-20(17,18)6-1-3-19(15,16)4-2-6/h5-6H,1-4H2,(H,13,14)(H2,10,11,12)
InChIKeyLJQPDJFPSPFPRH-UHFFFAOYSA-N
XLogP-0.57
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid (CID 64526722) is 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(NS(=O)(=O)C2CCS(=O)(=O)CC2)n[nH]1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is LJQPDJFPSPFPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S2/c13-9(14)7-5-8(11-10-7)12-20(17,18)6-1-3-19(15,16)4-2-6/h5-6H,1-4H2,(H,13,14)(H2,10,11,12).
What are the key properties of 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64526722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).