2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid

C12H11N5O3S — CID 3103954

IUPAC2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C12H11N5O3S/c1-6-9(10(18)17(16-6)12(13)21)15-14-8-5-3-2-4-7(8)11(19)20/h2-5,9H,1H3,(H2,13,21)(H,19,20)/b15-14+
InChIKeyVUEAPVSWUNDMQX-CCEZHUSRSA-N
MW305.32 g/mol
LogP1.30
Rot. Bonds3

About 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid

2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid (PubChem CID 3103954) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid
PubChem CID3103954
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C12H11N5O3S/c1-6-9(10(18)17(16-6)12(13)21)15-14-8-5-3-2-4-7(8)11(19)20/h2-5,9H,1H3,(H2,13,21)(H,19,20)/b15-14+
InChIKeyVUEAPVSWUNDMQX-CCEZHUSRSA-N
XLogP1.30
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid (CID 3103954) is 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid is CC1=NN(C(N)=S)C(=O)C1/N=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid?
The InChIKey is VUEAPVSWUNDMQX-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H11N5O3S/c1-6-9(10(18)17(16-6)12(13)21)15-14-8-5-3-2-4-7(8)11(19)20/h2-5,9H,1H3,(H2,13,21)(H,19,20)/b15-14+.
What are the key properties of 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid?
2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzoic acid is sourced from PubChem (CID 3103954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).