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

C18H14ClN5O2S — CID 98212672

IUPAC(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H14ClN5O2S/c1-10-15(17(26)24(23-10)18(20)27)22-21-14-8-7-12(19)9-13(14)16(25)11-5-3-2-4-6-11/h2-9,15H,1H3,(H2,20,27)/b22-21+/t15-/m1/s1
InChIKeyNBPGYRSGZIZIQM-UCMDFWOYSA-N
MW399.86 g/mol
LogP3.48
Rot. Bonds4

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

(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 98212672) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID98212672
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H14ClN5O2S/c1-10-15(17(26)24(23-10)18(20)27)22-21-14-8-7-12(19)9-13(14)16(25)11-5-3-2-4-6-11/h2-9,15H,1H3,(H2,20,27)/b22-21+/t15-/m1/s1
InChIKeyNBPGYRSGZIZIQM-UCMDFWOYSA-N
XLogP3.48
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.48
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

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
(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499272
(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
4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106438
4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
CID 3819848
(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 124544332
4-[(3-bromo-4-methylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106406
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106497
[5-chloro-2-[(4-chlorophenyl)diazenyl]phenyl]-phenylmethanone
CID 102337066
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 98212672) is (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is NBPGYRSGZIZIQM-UCMDFWOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-10-15(17(26)24(23-10)18(20)27)22-21-14-8-7-12(19)9-13(14)16(25)11-5-3-2-4-6-11/h2-9,15H,1H3,(H2,20,27)/b22-21+/t15-/m1/s1.
What are the key properties of (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 399.86 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 98212672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).