4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C11H10N2O6S — CID 20652654

IUPAC4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C11H10N2O6S/c1-6-9(11(15)16)12-13(10(6)14)7-2-4-8(5-3-7)20(17,18)19/h2-5,12H,1H3,(H,15,16)(H,17,18,19)
InChIKeyMEVQXZZJONZEHE-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.42
Rot. Bonds3

About 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 20652654) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID20652654
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C11H10N2O6S/c1-6-9(11(15)16)12-13(10(6)14)7-2-4-8(5-3-7)20(17,18)19/h2-5,12H,1H3,(H,15,16)(H,17,18,19)
InChIKeyMEVQXZZJONZEHE-UHFFFAOYSA-N
XLogP0.42
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 135979714
4-(4,7-dimethyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-2-yl)benzenesulfonic acid
CID 19855753
4-[5-methyl-4-[5-[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-1,3,4-trienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 54144280
4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 18339050
(4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-3-hydroxy-2-(4-sulfophenyl)-3H-pyrazole-5-carboxylic acid
CID 137131488
4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 59800122
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
CID 135783339
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 155629686
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
CID 136901535

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 20652654) is 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is Cc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.
What is the InChIKey of 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is MEVQXZZJONZEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c1-6-9(11(15)16)12-13(10(6)14)7-2-4-8(5-3-7)20(17,18)19/h2-5,12H,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 298.28 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 20652654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).