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

C11H9F2N5OS — CID 139082304

IUPAC4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(F)cc1F
InChIInChI=1S/C11H9F2N5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-8-3-2-6(12)4-7(8)13/h2-4,17H,1H3,(H2,14,20)/b16-15+
InChIKeyCQHVCSDAVKXBOD-FOCLMDBBSA-N
MW297.29 g/mol
LogP2.27
Rot. Bonds2

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

4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 139082304) has the molecular formula C11H9F2N5OS and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID139082304
Molecular FormulaC11H9F2N5OS
Molecular Weight297.29 g/mol
Exact Mass297.05
IUPAC Name4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(F)cc1F
InChIInChI=1S/C11H9F2N5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-8-3-2-6(12)4-7(8)13/h2-4,17H,1H3,(H2,14,20)/b16-15+
InChIKeyCQHVCSDAVKXBOD-FOCLMDBBSA-N
XLogP2.27
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

3-Methyl-5-oxo-4-[(3-trifluoromethyl-phenyl)-hydrazono]-4,5-dihydro-pyrazole-1-carbothioic acid amide
CID 773237
(4E)-4-[(4-bromophenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3349004
3-Methyl-5-oxo-4-{[2-(trifluoromethyl)phenyl]hydrazono}-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 4002939
(4E)-4-[(3-chlorophenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 4683230
(4E)-3-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 681156
3-methyl-4-[(2-methylphenyl)hydrazono]-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 681157
5-methyl-3-(phenyldiazenyl)pyrazolo[1,5-a]pyrimidine-2,7(1H,4H)-dione
CID 135431525
4-[(4-fluorophenyl)hydrazono]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 703801
N-{4-[(2Z)-2-(1-carbamothioyl-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl]phenyl}acetamide
CID 3650133
(4E)-4-[(3-bromophenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3975154
5-amino-4-[(2-fluorophenyl)diazenyl]-1,2-dihydro-3H-pyrazol-3-one
CID 135431538
5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothiohydrazide
CID 136834933

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 139082304) is 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is CQHVCSDAVKXBOD-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H9F2N5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-8-3-2-6(12)4-7(8)13/h2-4,17H,1H3,(H2,14,20)/b16-15+.
What are the key properties of 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 297.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 139082304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).