2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid

C14H11N3O6S — CID 54202674

IUPAC2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESNc1ccc(-n2[nH]c(C(=O)O)cc2=O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C14H11N3O6S/c15-10-3-4-12(17-13(18)6-11(16-17)14(19)20)9-5-7(24(21,22)23)1-2-8(9)10/h1-6,16H,15H2,(H,19,20)(H,21,22,23)
InChIKeyPQIYBCMYXKRFDU-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.85
Rot. Bonds3

About 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 54202674) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID54202674
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC Name2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESNc1ccc(-n2[nH]c(C(=O)O)cc2=O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C14H11N3O6S/c15-10-3-4-12(17-13(18)6-11(16-17)14(19)20)9-5-7(24(21,22)23)1-2-8(9)10/h1-6,16H,15H2,(H,19,20)(H,21,22,23)
InChIKeyPQIYBCMYXKRFDU-UHFFFAOYSA-N
XLogP0.85
TPSA155.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-8-formamidonaphthalene-2-sulfonic acid
CID 145276006
8-amino-5-formamidonaphthalene-2-sulfonic acid
CID 144827054
2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
CID 23342595
5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19090338
2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 99988268
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-amino-3-bromobenzenesulfonic acid
CID 18398323
CID 88791795
CID 88791795
2-(3-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 83548388
3-[[3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 91524100
4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755175

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 54202674) is 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid is Nc1ccc(-n2[nH]c(C(=O)O)cc2=O)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is PQIYBCMYXKRFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6S/c15-10-3-4-12(17-13(18)6-11(16-17)14(19)20)9-5-7(24(21,22)23)1-2-8(9)10/h1-6,16H,15H2,(H,19,20)(H,21,22,23).
What are the key properties of 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 349.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 54202674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).