(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

C11H10ClN5OS — CID 9499272

IUPAC(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,9H,1H3,(H2,13,19)/b15-14+/t9-/m0/s1
InChIKeyHRWZBMNGPMIXNH-SOLLPLKKSA-N
MW295.76 g/mol
LogP2.25
Rot. Bonds2

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

(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 9499272) has the molecular formula C11H10ClN5OS and a molecular weight of 295.76 g/mol. Its IUPAC name is (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID9499272
Molecular FormulaC11H10ClN5OS
Molecular Weight295.76 g/mol
Exact Mass295.03
IUPAC Name(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,9H,1H3,(H2,13,19)/b15-14+/t9-/m0/s1
InChIKeyHRWZBMNGPMIXNH-SOLLPLKKSA-N
XLogP2.25
TPSA83.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 52.25
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

(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
4-[(3-bromo-4-methylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106406
4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
CID 3819848
(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
(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 98119078
4-[(2-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106495
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
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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 9499272) is (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1cccc(Cl)c1.
What is the InChIKey of (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is HRWZBMNGPMIXNH-SOLLPLKKSA-N. The full InChI is InChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,9H,1H3,(H2,13,19)/b15-14+/t9-/m0/s1.
What are the key properties of (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 295.76 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 9499272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).