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

C12H11N5O3S — CID 98118125

IUPAC2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCC1=NN(C(N)=S)C(=O)[C@@H]1/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+/t9-/m1/s1
InChIKeyVUEAPVSWUNDMQX-ASLCJXLESA-N
MW305.32 g/mol
LogP1.30
Rot. Bonds3

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

2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 98118125) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID98118125
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCC1=NN(C(N)=S)C(=O)[C@@H]1/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+/t9-/m1/s1
InChIKeyVUEAPVSWUNDMQX-ASLCJXLESA-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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Related Compounds

4-[(2-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106495
(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 98119078
(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 98212672
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106399
2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98540984
4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
CID 3819848
4-[(3-bromo-4-methylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106406
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
CID 98119033
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106497

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid (CID 98118125) is 2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid is CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is VUEAPVSWUNDMQX-ASLCJXLESA-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+/t9-/m1/s1.
What are the key properties of 2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid?
2-[[(4R)-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-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 98118125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).