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

C17H13N5O3S — CID 2260921

IUPAC4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
SMILESNC(=S)n1[nH]c(-c2ccccc2)c(/N=N/c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C17H13N5O3S/c18-17(26)22-15(23)14(13(21-22)10-4-2-1-3-5-10)20-19-12-8-6-11(7-9-12)16(24)25/h1-9,21H,(H2,18,26)(H,24,25)/b20-19+
InChIKeyLIVMSLCRRWUETA-FMQUCBEESA-N
MW367.39 g/mol
LogP3.05
Rot. Bonds4

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

4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid (PubChem CID 2260921) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
PubChem CID2260921
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Name4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
SMILESNC(=S)n1[nH]c(-c2ccccc2)c(/N=N/c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C17H13N5O3S/c18-17(26)22-15(23)14(13(21-22)10-4-2-1-3-5-10)20-19-12-8-6-11(7-9-12)16(24)25/h1-9,21H,(H2,18,26)(H,24,25)/b20-19+
InChIKeyLIVMSLCRRWUETA-FMQUCBEESA-N
XLogP3.05
TPSA125.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.05
H-Bond Donors ≤ 53
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'}

Analyze 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The IUPAC name of 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid (CID 2260921) is 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid is NC(=S)n1[nH]c(-c2ccccc2)c(/N=N/c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
The InChIKey is LIVMSLCRRWUETA-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13N5O3S/c18-17(26)22-15(23)14(13(21-22)10-4-2-1-3-5-10)20-19-12-8-6-11(7-9-12)16(24)25/h1-9,21H,(H2,18,26)(H,24,25)/b20-19+.
What are the key properties of 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid?
4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid has a molecular weight of 367.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid is sourced from PubChem (CID 2260921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).