N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide

C16H12ClN3OS — CID 134097780

IUPACN-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide
SMILESO=C1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1Cl
InChIInChI=1S/C16H12ClN3OS/c17-12-8-4-5-9-13(12)18-16(22)20-15(21)10-14(19-20)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)
InChIKeyLJRUTRYPMBIUOJ-UHFFFAOYSA-N
MW329.81 g/mol
LogP3.67
Rot. Bonds2

About N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide

N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide (PubChem CID 134097780) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide
PubChem CID134097780
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC NameN-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide
SMILESO=C1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1Cl
InChIInChI=1S/C16H12ClN3OS/c17-12-8-4-5-9-13(12)18-16(22)20-15(21)10-14(19-20)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)
InChIKeyLJRUTRYPMBIUOJ-UHFFFAOYSA-N
XLogP3.67
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide
CID 4967371
2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate
CID 6932852
2-(3-chloro-4-methylphenyl)-5-phenyl-4H-pyrazol-3-one
CID 28829622
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
N-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
CID 3745737
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
N-(2-chlorophenyl)-4,6-diphenylpyrimidine-2-carboxamide
CID 4245690
N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 17034752
5-(2-chlorophenyl)-2-methyl-4H-pyrazol-3-one
CID 53438199
N-(2-chlorophenyl)-1-diphenylphosphorylmethanethioamide
CID 2776625
N-(2-chlorophenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8745943
N-(2-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide (CID 134097780) is N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide is O=C1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide?
The InChIKey is LJRUTRYPMBIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-12-8-4-5-9-13(12)18-16(22)20-15(21)10-14(19-20)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22).
What are the key properties of N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide?
N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide has a molecular weight of 329.81 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 134097780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).