1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid

C9H12N2O4S — CID 82235434

IUPAC1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid
SMILESO=C(O)C1(n2cccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C9H12N2O4S/c12-8(13)9(11-5-1-4-10-11)2-6-16(14,15)7-3-9/h1,4-5H,2-3,6-7H2,(H,12,13)
InChIKeyFTXBTMKVDLHVEP-UHFFFAOYSA-N
MW244.27 g/mol
LogP-0.13
Rot. Bonds2

About 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid

1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid (PubChem CID 82235434) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid
PubChem CID82235434
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid
SMILESO=C(O)C1(n2cccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C9H12N2O4S/c12-8(13)9(11-5-1-4-10-11)2-6-16(14,15)7-3-9/h1,4-5H,2-3,6-7H2,(H,12,13)
InChIKeyFTXBTMKVDLHVEP-UHFFFAOYSA-N
XLogP-0.13
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-methylpyridazin-3-yl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56916374
1-(4-amino-5-methylpyrimidin-2-yl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56901181
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 95888744
1-(2-fluorophenyl)sulfonyl-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56882020
1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56901457
1-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 95882974
1-(2-phenylmethoxyacetyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56890003
1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56915855
1-(2,3-dihydro-1H-indene-5-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56914858
1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56889059
1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56886314
1-(5-ethylthiophene-3-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56895738

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid?
The IUPAC name of 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid (CID 82235434) is 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid?
The canonical SMILES for 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid is O=C(O)C1(n2cccn2)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid?
The InChIKey is FTXBTMKVDLHVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-8(13)9(11-5-1-4-10-11)2-6-16(14,15)7-3-9/h1,4-5H,2-3,6-7H2,(H,12,13).
What are the key properties of 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid?
1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-pyrazol-1-ylthiane-4-carboxylic acid is sourced from PubChem (CID 82235434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).