(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide

C11H10N6O3S — CID 9499280

IUPAC(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N6O3S/c1-6-9(10(18)16(15-6)11(12)21)14-13-7-3-2-4-8(5-7)17(19)20/h2-5,9H,1H3,(H2,12,21)/b14-13+/t9-/m1/s1
InChIKeyXEPSQOAITPBERB-MAEIDHKBSA-N
MW306.31 g/mol
LogP1.51
Rot. Bonds3

About (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide

(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 9499280) has the molecular formula C11H10N6O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID9499280
Molecular FormulaC11H10N6O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N6O3S/c1-6-9(10(18)16(15-6)11(12)21)14-13-7-3-2-4-8(5-7)17(19)20/h2-5,9H,1H3,(H2,12,21)/b14-13+/t9-/m1/s1
InChIKeyXEPSQOAITPBERB-MAEIDHKBSA-N
XLogP1.51
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106497
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
4-[(3-bromo-4-methylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106406
N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide
CID 98390998
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106399
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
3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carboximidamide;hydrochloride
CID 24844258
2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118125
bis(3-nitrophenyl)diazene
CID 10858607
(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 98212672
(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
CID 98119033

Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide (CID 9499280) is (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is XEPSQOAITPBERB-MAEIDHKBSA-N. The full InChI is InChI=1S/C11H10N6O3S/c1-6-9(10(18)16(15-6)11(12)21)14-13-7-3-2-4-8(5-7)17(19)20/h2-5,9H,1H3,(H2,12,21)/b14-13+/t9-/m1/s1.
What are the key properties of (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 306.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 9499280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).