5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid

C13H16N2O7S2 — CID 22755159

IUPAC5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
SMILESCC(C)(C)c1cc(=O)n(-c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)[nH]1
InChIInChI=1S/C13H16N2O7S2/c1-13(2,3)11-7-12(16)15(14-11)8-4-9(23(17,18)19)6-10(5-8)24(20,21)22/h4-7,14H,1-3H3,(H,17,18,19)(H,20,21,22)
InChIKeyJDBWDAPPRZDOGI-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.96
Rot. Bonds3

About 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid

5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid (PubChem CID 22755159) has the molecular formula C13H16N2O7S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
PubChem CID22755159
Molecular FormulaC13H16N2O7S2
Molecular Weight376.41 g/mol
Exact Mass376.04
IUPAC Name5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
SMILESCC(C)(C)c1cc(=O)n(-c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)[nH]1
InChIInChI=1S/C13H16N2O7S2/c1-13(2,3)11-7-12(16)15(14-11)8-4-9(23(17,18)19)6-10(5-8)24(20,21)22/h4-7,14H,1-3H3,(H,17,18,19)(H,20,21,22)
InChIKeyJDBWDAPPRZDOGI-UHFFFAOYSA-N
XLogP0.96
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1-phenyl-5-pyrazolone-4'-sulfonic acid
CID 1550927
3-(3-Methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-YL)-benzenesulfonamide
CID 20067040
3-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 1551307
p-(2,5-Dihydro-3,4-dimethyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonicacid
CID 23047084
3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 172864618
sodium 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
CID 23689400
3-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
CID 1551306
4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 11970826
2-(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
CID 12427609
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 13907235
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfinate
CID 17841308
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfinic acid
CID 17841309

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The IUPAC name of 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid (CID 22755159) is 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The canonical SMILES for 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid is CC(C)(C)c1cc(=O)n(-c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)[nH]1.
What is the InChIKey of 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The InChIKey is JDBWDAPPRZDOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S2/c1-13(2,3)11-7-12(16)15(14-11)8-4-9(23(17,18)19)6-10(5-8)24(20,21)22/h4-7,14H,1-3H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid has a molecular weight of 376.41 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 22755159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).