(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide

C12H13N5OS — CID 98119078

IUPAC(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccccc1C
InChIInChI=1S/C12H13N5OS/c1-7-5-3-4-6-9(7)14-15-10-8(2)16-17(11(10)18)12(13)19/h3-6,10H,1-2H3,(H2,13,19)/b15-14+/t10-/m1/s1
InChIKeyKZDYVCZKNAMYNP-KDGRRTAISA-N
MW275.34 g/mol
LogP1.91
Rot. Bonds2

About (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide

(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 98119078) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID98119078
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccccc1C
InChIInChI=1S/C12H13N5OS/c1-7-5-3-4-6-9(7)14-15-10-8(2)16-17(11(10)18)12(13)19/h3-6,10H,1-2H3,(H2,13,19)/b15-14+/t10-/m1/s1
InChIKeyKZDYVCZKNAMYNP-KDGRRTAISA-N
XLogP1.91
TPSA83.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118125
(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106399
(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 98212672
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
(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499272
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106497
(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
CID 98119033
5-methyl-4-[(2-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 3666747

Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide (CID 98119078) is (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccccc1C.
What is the InChIKey of (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is KZDYVCZKNAMYNP-KDGRRTAISA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-5-3-4-6-9(7)14-15-10-8(2)16-17(11(10)18)12(13)19/h3-6,10H,1-2H3,(H2,13,19)/b15-14+/t10-/m1/s1.
What are the key properties of (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide?
(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 275.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 98119078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).