4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline

C13H17N3OS — CID 55070674

IUPAC4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline
SMILESCc1cc(SCCOc2ccc(N)cc2)n(C)n1
InChIInChI=1S/C13H17N3OS/c1-10-9-13(16(2)15-10)18-8-7-17-12-5-3-11(14)4-6-12/h3-6,9H,7-8,14H2,1-2H3
InChIKeyZTTWSLWMIMKNGA-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.48
Rot. Bonds5

About 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline

4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline (PubChem CID 55070674) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline
PubChem CID55070674
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline
SMILESCc1cc(SCCOc2ccc(N)cc2)n(C)n1
InChIInChI=1S/C13H17N3OS/c1-10-9-13(16(2)15-10)18-8-7-17-12-5-3-11(14)4-6-12/h3-6,9H,7-8,14H2,1-2H3
InChIKeyZTTWSLWMIMKNGA-UHFFFAOYSA-N
XLogP2.48
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(4-Methoxyphenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate
CID 178250517
4-Ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 55217438
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline
CID 63591836
5-Fluoro-2-(1-methylpyrazol-4-yl)sulfanyl-4-propoxyaniline
CID 63595297
5-Fluoro-2-(1-methylpyrazol-4-yl)sulfanyl-4-propan-2-yloxyaniline
CID 63595468
4-(Difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline
CID 63595987
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63595988
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline
CID 63596167
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63600026
4-[(2,5-Dimethylpyrazol-3-yl)methoxy]-2-fluoroaniline
CID 65846163
4-[(3-Ethyl-1-methylpyrazol-5-yl)methoxy]-2-fluoroaniline
CID 65846164
4-[(2,5-Dimethylpyrazol-3-yl)methoxy]-3-fluoroaniline
CID 65846354

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline?
The IUPAC name of 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline (CID 55070674) is 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline.
What is the SMILES notation for 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline?
The canonical SMILES for 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline is Cc1cc(SCCOc2ccc(N)cc2)n(C)n1.
What is the InChIKey of 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline?
The InChIKey is ZTTWSLWMIMKNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-9-13(16(2)15-10)18-8-7-17-12-5-3-11(14)4-6-12/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline?
4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline has a molecular weight of 263.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethoxy]aniline is sourced from PubChem (CID 55070674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).