4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide

C17H14FN5S — CID 4034385

IUPAC4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
SMILESCc1c(/N=N/c2cccc(F)c2)c(-c2ccccc2)nn1C(N)=S
InChIInChI=1S/C17H14FN5S/c1-11-15(21-20-14-9-5-8-13(18)10-14)16(22-23(11)17(19)24)12-6-3-2-4-7-12/h2-10H,1H3,(H2,19,24)/b21-20+
InChIKeyWUPFGFANPZOQEG-QZQOTICOSA-N
MW339.40 g/mol
LogP4.50
Rot. Bonds3

About 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide

4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide (PubChem CID 4034385) has the molecular formula C17H14FN5S and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
PubChem CID4034385
Molecular FormulaC17H14FN5S
Molecular Weight339.40 g/mol
Exact Mass339.10
IUPAC Name4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
SMILESCc1c(/N=N/c2cccc(F)c2)c(-c2ccccc2)nn1C(N)=S
InChIInChI=1S/C17H14FN5S/c1-11-15(21-20-14-9-5-8-13(18)10-14)16(22-23(11)17(19)24)12-6-3-2-4-7-12/h2-10H,1H3,(H2,19,24)/b21-20+
InChIKeyWUPFGFANPZOQEG-QZQOTICOSA-N
XLogP4.50
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
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-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide?
The IUPAC name of 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide (CID 4034385) is 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide.
What is the SMILES notation for 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide?
The canonical SMILES for 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide is Cc1c(/N=N/c2cccc(F)c2)c(-c2ccccc2)nn1C(N)=S.
What is the InChIKey of 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide?
The InChIKey is WUPFGFANPZOQEG-QZQOTICOSA-N. The full InChI is InChI=1S/C17H14FN5S/c1-11-15(21-20-14-9-5-8-13(18)10-14)16(22-23(11)17(19)24)12-6-3-2-4-7-12/h2-10H,1H3,(H2,19,24)/b21-20+.
What are the key properties of 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide?
4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide has a molecular weight of 339.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide is sourced from PubChem (CID 4034385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).