3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide

C12H13N5S — CID 3034565

IUPAC3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide
SMILESCc1nn(C(N)=S)c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C12H13N5S/c1-8-11(9(2)17(16-8)12(13)18)15-14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,18)/b15-14+
InChIKeyZHZVIGHNOIKAGZ-CCEZHUSRSA-N
MW259.34 g/mol
LogP3.01
Rot. Bonds2

About 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide

3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide (PubChem CID 3034565) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide
PubChem CID3034565
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide
SMILESCc1nn(C(N)=S)c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C12H13N5S/c1-8-11(9(2)17(16-8)12(13)18)15-14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,18)/b15-14+
InChIKeyZHZVIGHNOIKAGZ-CCEZHUSRSA-N
XLogP3.01
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 53.01
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 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide?
The IUPAC name of 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide (CID 3034565) is 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide.
What is the SMILES notation for 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide?
The canonical SMILES for 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide is Cc1nn(C(N)=S)c(C)c1/N=N/c1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide?
The InChIKey is ZHZVIGHNOIKAGZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-11(9(2)17(16-8)12(13)18)15-14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,18)/b15-14+.
What are the key properties of 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide?
3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide has a molecular weight of 259.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-phenyldiazenylpyrazole-1-carbothioamide is sourced from PubChem (CID 3034565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).