4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide

C12H12ClN5S — CID 3034566

IUPAC4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide
SMILESCc1nn(C(N)=S)c(C)c1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN5S/c1-7-11(8(2)18(17-7)12(14)19)16-15-10-5-3-4-9(13)6-10/h3-6H,1-2H3,(H2,14,19)/b16-15+
InChIKeyUYYNJLGQTSCKQW-FOCLMDBBSA-N
MW293.78 g/mol
LogP3.66
Rot. Bonds2

About 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide

4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide (PubChem CID 3034566) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide
PubChem CID3034566
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide
SMILESCc1nn(C(N)=S)c(C)c1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN5S/c1-7-11(8(2)18(17-7)12(14)19)16-15-10-5-3-4-9(13)6-10/h3-6H,1-2H3,(H2,14,19)/b16-15+
InChIKeyUYYNJLGQTSCKQW-FOCLMDBBSA-N
XLogP3.66
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.66
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-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide?
The IUPAC name of 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide (CID 3034566) is 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide.
What is the SMILES notation for 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide?
The canonical SMILES for 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide is Cc1nn(C(N)=S)c(C)c1/N=N/c1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide?
The InChIKey is UYYNJLGQTSCKQW-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-7-11(8(2)18(17-7)12(14)19)16-15-10-5-3-4-9(13)6-10/h3-6H,1-2H3,(H2,14,19)/b16-15+.
What are the key properties of 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide?
4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide has a molecular weight of 293.78 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide is sourced from PubChem (CID 3034566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).