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

C12H10N6OS — CID 687000

IUPAC4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C12H10N6OS/c1-7-10(11(19)18(17-7)12(14)20)16-15-9-4-2-8(6-13)3-5-9/h2-5,17H,1H3,(H2,14,20)/b16-15+
InChIKeyNRSMFJDUZMUXFI-FOCLMDBBSA-N
MW286.32 g/mol
LogP1.86
Rot. Bonds2

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

4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 687000) has the molecular formula C12H10N6OS and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID687000
Molecular FormulaC12H10N6OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C12H10N6OS/c1-7-10(11(19)18(17-7)12(14)20)16-15-9-4-2-8(6-13)3-5-9/h2-5,17H,1H3,(H2,14,20)/b16-15+
InChIKeyNRSMFJDUZMUXFI-FOCLMDBBSA-N
XLogP1.86
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 687000) is 4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is NRSMFJDUZMUXFI-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H10N6OS/c1-7-10(11(19)18(17-7)12(14)20)16-15-9-4-2-8(6-13)3-5-9/h2-5,17H,1H3,(H2,14,20)/b16-15+.
What are the key properties of 4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 286.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 687000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).