[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium

C10H10N3O6S+ — CID 143578396

IUPAC[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium
SMILES[NH3+]C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O
InChIInChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)/p+1
InChIKeyVBKMDGXBOWYWHE-UHFFFAOYSA-O
MW300.27 g/mol
LogP-1.67
Rot. Bonds3

About [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium

[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium (PubChem CID 143578396) has the molecular formula C10H10N3O6S+ and a molecular weight of 300.27 g/mol. Its IUPAC name is [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium.

Molecular Properties

Compound Name[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium
PubChem CID143578396
Molecular FormulaC10H10N3O6S+
Molecular Weight300.27 g/mol
Exact Mass300.03
IUPAC Name[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium
SMILES[NH3+]C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O
InChIInChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)/p+1
InChIKeyVBKMDGXBOWYWHE-UHFFFAOYSA-O
XLogP-1.67
TPSA151.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
Acid Yellow 23 Aluminium lake
CID 56843209
4-[(4R)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 125126956
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-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 89201057
2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid
CID 3018280
4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 11388408
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 95704899
4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 56841110
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium?
The IUPAC name of [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium (CID 143578396) is [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium.
What is the SMILES notation for [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium?
The canonical SMILES for [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium is [NH3+]C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O.
What is the InChIKey of [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium?
The InChIKey is VBKMDGXBOWYWHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)/p+1.
What are the key properties of [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium?
[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium has a molecular weight of 300.27 g/mol, XLogP of -1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium is sourced from PubChem (CID 143578396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).