1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide

C13H15N3O2S — CID 82527837

IUPAC1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide
SMILESCOc1ccc(OC)c(-n2ncc(C(N)=S)c2C)c1
InChIInChI=1S/C13H15N3O2S/c1-8-10(13(14)19)7-15-16(8)11-6-9(17-2)4-5-12(11)18-3/h4-7H,1-3H3,(H2,14,19)
InChIKeyVGPCYIKCCGXLDN-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.83
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide

1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide (PubChem CID 82527837) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide
PubChem CID82527837
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide
SMILESCOc1ccc(OC)c(-n2ncc(C(N)=S)c2C)c1
InChIInChI=1S/C13H15N3O2S/c1-8-10(13(14)19)7-15-16(8)11-6-9(17-2)4-5-12(11)18-3/h4-7H,1-3H3,(H2,14,19)
InChIKeyVGPCYIKCCGXLDN-UHFFFAOYSA-N
XLogP1.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-5-methylpyrazol-4-amine
CID 82466679
4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide
CID 81303476
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
[1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760277
1-(2,5-dimethoxyphenyl)-N,5-dimethyltriazol-4-amine
CID 169248346
1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39375252
1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide
CID 82528276
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
CID 169248208
5-amino-1-(2,4-dimethoxyphenyl)pyrazole-4-carboxylic acid
CID 82365358
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 25379932
1-(3-fluorophenyl)-5-methylpyrazole-4-carbothioamide
CID 82528370
1-(2,5-dimethoxyphenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136816864

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide (CID 82527837) is 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide is COc1ccc(OC)c(-n2ncc(C(N)=S)c2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide?
The InChIKey is VGPCYIKCCGXLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-10(13(14)19)7-15-16(8)11-6-9(17-2)4-5-12(11)18-3/h4-7H,1-3H3,(H2,14,19).
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide?
1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide has a molecular weight of 277.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 82527837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).