2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline

C13H17N3O2S — CID 83008659

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2cc(C)nn2C)cc1OC
InChIInChI=1S/C13H17N3O2S/c1-8-5-13(16(2)15-8)19-12-7-11(18-4)10(17-3)6-9(12)14/h5-7H,14H2,1-4H3
InChIKeyWZQQIMWUAHMZHM-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.48
Rot. Bonds4

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline (PubChem CID 83008659) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline
PubChem CID83008659
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(Sc2cc(C)nn2C)cc1OC
InChIInChI=1S/C13H17N3O2S/c1-8-5-13(16(2)15-8)19-12-7-11(18-4)10(17-3)6-9(12)14/h5-7H,14H2,1-4H3
InChIKeyWZQQIMWUAHMZHM-UHFFFAOYSA-N
XLogP2.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline (CID 83008659) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline is COc1cc(N)c(Sc2cc(C)nn2C)cc1OC.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline?
The InChIKey is WZQQIMWUAHMZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-5-13(16(2)15-8)19-12-7-11(18-4)10(17-3)6-9(12)14/h5-7H,14H2,1-4H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline has a molecular weight of 279.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline is sourced from PubChem (CID 83008659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).