4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid

C10H11N3O6S — CID 141082764

IUPAC4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.O=NO
InChIInChI=1S/C10H10N2O4S.HNO2/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16;2-1-3/h2-5H,6H2,1H3,(H,14,15,16);(H,2,3)
InChIKeyVILKJWLKAJOLJQ-UHFFFAOYSA-N
MW301.28 g/mol
LogP1.19
Rot. Bonds2

About 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid

4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid (PubChem CID 141082764) has the molecular formula C10H11N3O6S and a molecular weight of 301.28 g/mol. Its IUPAC name is 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid.

Molecular Properties

Compound Name4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid
PubChem CID141082764
Molecular FormulaC10H11N3O6S
Molecular Weight301.28 g/mol
Exact Mass301.04
IUPAC Name4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.O=NO
InChIInChI=1S/C10H10N2O4S.HNO2/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16;2-1-3/h2-5H,6H2,1H3,(H,14,15,16);(H,2,3)
InChIKeyVILKJWLKAJOLJQ-UHFFFAOYSA-N
XLogP1.19
TPSA136.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
CID 71148800
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
CID 162368120
2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid
CID 3018280
4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
CID 5357343
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
CID 10776232
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
CID 74892069
2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 139771879
1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine
CID 168604366
2-(4-ethoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 10236105
1-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-phenylurea
CID 27234834
2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
CID 68740039

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid?
The IUPAC name of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid (CID 141082764) is 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid.
What is the SMILES notation for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid?
The canonical SMILES for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.O=NO.
What is the InChIKey of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid?
The InChIKey is VILKJWLKAJOLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S.HNO2/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16;2-1-3/h2-5H,6H2,1H3,(H,14,15,16);(H,2,3).
What are the key properties of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid?
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid has a molecular weight of 301.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid is sourced from PubChem (CID 141082764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).