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

C10H14N2O4S — CID 115092859

IUPAC5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CC2CCCS(=O)(=O)C2)[nH]n1
InChIInChI=1S/C10H14N2O4S/c13-10(14)9-5-8(11-12-9)4-7-2-1-3-17(15,16)6-7/h5,7H,1-4,6H2,(H,11,12)(H,13,14)
InChIKeyMQIAJIRXUOSOMM-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.48
Rot. Bonds3

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

5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 115092859) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID115092859
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CC2CCCS(=O)(=O)C2)[nH]n1
InChIInChI=1S/C10H14N2O4S/c13-10(14)9-5-8(11-12-9)4-7-2-1-3-17(15,16)6-7/h5,7H,1-4,6H2,(H,11,12)(H,13,14)
InChIKeyMQIAJIRXUOSOMM-UHFFFAOYSA-N
XLogP0.48
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
5-(cyclobutylmethoxymethyl)-1H-pyrazole-3-carboxylic acid
CID 95732657
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 94006757
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
5-ethyl-1H-pyrazole-3-carboxylic acid
CID 4913402
N-(1,1-dioxothiolan-3-yl)-5-ethyl-N-methyl-1H-pyrazole-3-carboxamide
CID 146124038
5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
CID 115094200
5-(2-aminoethyl)-1H-pyrazole-3-carboxylic acid
CID 58810628
3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086428
3-[(1,1-dioxothian-3-yl)methyl]imidazo[1,5-a]pyridin-7-ol
CID 117144291
3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide
CID 70767077
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid (CID 115092859) is 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(CC2CCCS(=O)(=O)C2)[nH]n1.
What is the InChIKey of 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is MQIAJIRXUOSOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c13-10(14)9-5-8(11-12-9)4-7-2-1-3-17(15,16)6-7/h5,7H,1-4,6H2,(H,11,12)(H,13,14).
What are the key properties of 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid?
5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 115092859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).