1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid

C11H11N3O5S — CID 174172053

IUPAC1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid
SMILESCc1ccc(-c2c(S(=O)(=O)O)c(C(=O)O)nn2N)cc1
InChIInChI=1S/C11H11N3O5S/c1-6-2-4-7(5-3-6)9-10(20(17,18)19)8(11(15)16)13-14(9)12/h2-5H,12H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyAASQNFOWYZHPGK-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.52
Rot. Bonds3

About 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid

1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid (PubChem CID 174172053) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid
PubChem CID174172053
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid
SMILESCc1ccc(-c2c(S(=O)(=O)O)c(C(=O)O)nn2N)cc1
InChIInChI=1S/C11H11N3O5S/c1-6-2-4-7(5-3-6)9-10(20(17,18)19)8(11(15)16)13-14(9)12/h2-5H,12H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyAASQNFOWYZHPGK-UHFFFAOYSA-N
XLogP0.52
TPSA135.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.52
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-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83727512
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylbenzenesulfonic acid;1,3,5-trimethyl-1,2,4-triazol-4-ium-4-amine
CID 126959528
4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 116858302
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
3-amino-2-(4-methylphenyl)imidazole-4-carboxylic acid
CID 121435256
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
sulfuric acid;1,4-xylene
CID 18423372
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid?
The IUPAC name of 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid (CID 174172053) is 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid.
What is the SMILES notation for 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid?
The canonical SMILES for 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid is Cc1ccc(-c2c(S(=O)(=O)O)c(C(=O)O)nn2N)cc1.
What is the InChIKey of 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid?
The InChIKey is AASQNFOWYZHPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c1-6-2-4-7(5-3-6)9-10(20(17,18)19)8(11(15)16)13-14(9)12/h2-5H,12H2,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid?
1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid is sourced from PubChem (CID 174172053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).