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

C11H9ClFN5OS — CID 135958494

IUPAC4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFN5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-6-2-3-8(13)7(12)4-6/h2-4,17H,1H3,(H2,14,20)/b16-15+
InChIKeyMTVJCPNBQGNZFF-FOCLMDBBSA-N
MW313.75 g/mol
LogP2.78
Rot. Bonds2

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

4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 135958494) has the molecular formula C11H9ClFN5OS and a molecular weight of 313.75 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID135958494
Molecular FormulaC11H9ClFN5OS
Molecular Weight313.75 g/mol
Exact Mass313.02
IUPAC Name4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFN5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-6-2-3-8(13)7(12)4-6/h2-4,17H,1H3,(H2,14,20)/b16-15+
InChIKeyMTVJCPNBQGNZFF-FOCLMDBBSA-N
XLogP2.78
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 135958494) is 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is MTVJCPNBQGNZFF-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H9ClFN5OS/c1-5-9(10(19)18(17-5)11(14)20)16-15-6-2-3-8(13)7(12)4-6/h2-4,17H,1H3,(H2,14,20)/b16-15+.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 313.75 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 135958494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).