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

C18H15N5O2S — CID 3106399

IUPAC4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H15N5O2S/c1-11-15(17(25)23(22-11)18(19)26)21-20-14-9-7-13(8-10-14)16(24)12-5-3-2-4-6-12/h2-10,15H,1H3,(H2,19,26)/b21-20+
InChIKeyVPJVPVOWYNOUDQ-QZQOTICOSA-N
MW365.42 g/mol
LogP2.83
Rot. Bonds4

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

4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 3106399) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID3106399
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H15N5O2S/c1-11-15(17(25)23(22-11)18(19)26)21-20-14-9-7-13(8-10-14)16(24)12-5-3-2-4-6-12/h2-10,15H,1H3,(H2,19,26)/b21-20+
InChIKeyVPJVPVOWYNOUDQ-QZQOTICOSA-N
XLogP2.83
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
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

(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
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-[(2-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106495
(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
CID 98119033
(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 98119078
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
4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106442
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
CID 58302636
N-[4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylacetamide
CID 98537868

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 3106399) is 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)C1/N=N/c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is VPJVPVOWYNOUDQ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-11-15(17(25)23(22-11)18(19)26)21-20-14-9-7-13(8-10-14)16(24)12-5-3-2-4-6-12/h2-10,15H,1H3,(H2,19,26)/b21-20+.
What are the key properties of 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 365.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 3106399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).