3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline

C13H17N3O2S — CID 103020512

IUPAC3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
SMILESCOc1cc(N)ccc1S(=O)CCc1ccnn1C
InChIInChI=1S/C13H17N3O2S/c1-16-11(5-7-15-16)6-8-19(17)13-4-3-10(14)9-12(13)18-2/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyJWVKLLZRTZNFTK-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.36
Rot. Bonds5

About 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline

3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline (PubChem CID 103020512) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
PubChem CID103020512
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
SMILESCOc1cc(N)ccc1S(=O)CCc1ccnn1C
InChIInChI=1S/C13H17N3O2S/c1-16-11(5-7-15-16)6-8-19(17)13-4-3-10(14)9-12(13)18-2/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyJWVKLLZRTZNFTK-UHFFFAOYSA-N
XLogP1.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 81194261
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
CID 103020516
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CID 114015336
3-methoxy-4-[(2-methylpyrazol-3-yl)methyl]aniline
CID 174825806
5-amino-2-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004068
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-methoxybenzoate
CID 103013489
3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81207515
3-methoxy-4-nonylsulfinylaniline
CID 81206546
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355
3-methoxy-4-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81206779
3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
CID 106735800
4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 103009202

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline?
The IUPAC name of 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline (CID 103020512) is 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline?
The canonical SMILES for 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline is COc1cc(N)ccc1S(=O)CCc1ccnn1C.
What is the InChIKey of 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline?
The InChIKey is JWVKLLZRTZNFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-16-11(5-7-15-16)6-8-19(17)13-4-3-10(14)9-12(13)18-2/h3-5,7,9H,6,8,14H2,1-2H3.
What are the key properties of 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline?
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline has a molecular weight of 279.37 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 103020512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).