2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid

C10H10N2O7S2 — CID 18972267

IUPAC2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
SMILESCc1cc(=O)n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C10H10N2O7S2/c1-6-4-10(13)12(11-6)8-5-7(20(14,15)16)2-3-9(8)21(17,18)19/h2-5,11H,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyFCRZPGGYAOIHDO-UHFFFAOYSA-N
MW334.33 g/mol
LogP-0.03
Rot. Bonds3

About 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid (PubChem CID 18972267) has the molecular formula C10H10N2O7S2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
PubChem CID18972267
Molecular FormulaC10H10N2O7S2
Molecular Weight334.33 g/mol
Exact Mass333.99
IUPAC Name2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
SMILESCc1cc(=O)n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C10H10N2O7S2/c1-6-4-10(13)12(11-6)8-5-7(20(14,15)16)2-3-9(8)21(17,18)19/h2-5,11H,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyFCRZPGGYAOIHDO-UHFFFAOYSA-N
XLogP-0.03
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-0.03
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

4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
CID 21407676
CID 88791795
CID 88791795
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
CID 87143331
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid
CID 2328106
disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
CID 173452161
3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19834435
2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 121297629
6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid
CID 18972255
4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755175
2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 135979715
sodium 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
CID 23689400
2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 23334104

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid?
The IUPAC name of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid (CID 18972267) is 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid?
The canonical SMILES for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid is Cc1cc(=O)n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid?
The InChIKey is FCRZPGGYAOIHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7S2/c1-6-4-10(13)12(11-6)8-5-7(20(14,15)16)2-3-9(8)21(17,18)19/h2-5,11H,1H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid?
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid has a molecular weight of 334.33 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid is sourced from PubChem (CID 18972267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).