carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid

C10H8N2O9S2 — CID 176522811

IUPACcarbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
SMILESO=C=O.O=c1cc[nH]n1-c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C9H8N2O7S2.CO2/c12-9-1-2-10-11(9)6-3-7(19(13,14)15)5-8(4-6)20(16,17)18;2-1-3/h1-5,10H,(H,13,14,15)(H,16,17,18);
InChIKeyAQFQUZFBSRMDGV-UHFFFAOYSA-N
MW364.31 g/mol
LogP-0.92
Rot. Bonds3

About carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid

carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid (PubChem CID 176522811) has the molecular formula C10H8N2O9S2 and a molecular weight of 364.31 g/mol. Its IUPAC name is carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Namecarbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
PubChem CID176522811
Molecular FormulaC10H8N2O9S2
Molecular Weight364.31 g/mol
Exact Mass363.97
IUPAC Namecarbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
SMILESO=C=O.O=c1cc[nH]n1-c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C9H8N2O7S2.CO2/c12-9-1-2-10-11(9)6-3-7(19(13,14)15)5-8(4-6)20(16,17)18;2-1-3/h1-5,10H,(H,13,14,15)(H,16,17,18);
InChIKeyAQFQUZFBSRMDGV-UHFFFAOYSA-N
XLogP-0.92
TPSA180.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755159
5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 171348519
(3-oxo-1H-pyrazol-2-yl)methanesulfonic acid
CID 21432751
2-(3-anilinophenyl)-1H-pyrazol-3-one
CID 67854523
6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid
CID 18972255
2-(2,4-dichlorophenyl)-1H-pyrazol-3-one
CID 112656212
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267
3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19834435
4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid
CID 19855753
4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
CID 131877005
CID 131877005
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The IUPAC name of carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid (CID 176522811) is carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid.
What is the SMILES notation for carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The canonical SMILES for carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid is O=C=O.O=c1cc[nH]n1-c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.
What is the InChIKey of carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The InChIKey is AQFQUZFBSRMDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O7S2.CO2/c12-9-1-2-10-11(9)6-3-7(19(13,14)15)5-8(4-6)20(16,17)18;2-1-3/h1-5,10H,(H,13,14,15)(H,16,17,18);.
What are the key properties of carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid has a molecular weight of 364.31 g/mol, XLogP of -0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5-(3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 176522811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).