3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline

C12H15N3OS — CID 103020270

IUPAC3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline
SMILESCn1cc(CCS(=O)c2cccc(N)c2)cn1
InChIInChI=1S/C12H15N3OS/c1-15-9-10(8-14-15)5-6-17(16)12-4-2-3-11(13)7-12/h2-4,7-9H,5-6,13H2,1H3
InChIKeyMLPHKXBVULCUBV-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.35
Rot. Bonds4

About 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline

3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline (PubChem CID 103020270) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline
PubChem CID103020270
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline
SMILESCn1cc(CCS(=O)c2cccc(N)c2)cn1
InChIInChI=1S/C12H15N3OS/c1-15-9-10(8-14-15)5-6-17(16)12-4-2-3-11(13)7-12/h2-4,7-9H,5-6,13H2,1H3
InChIKeyMLPHKXBVULCUBV-UHFFFAOYSA-N
XLogP1.35
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethylsulfinyl)aniline
CID 81180374
3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
CID 80681228
3-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80681451
2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81202653
1-[2-(1-methylpyrazol-4-yl)ethyl]indol-6-amine
CID 103002340
5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione
CID 80689338
N-[(1-methylpyrazol-4-yl)methyl]-N-[2-[(R)-phenylsulfinyl]ethyl]propan-2-amine
CID 95323085
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381
3-amino-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 119863755
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline?
The IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline (CID 103020270) is 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline?
The canonical SMILES for 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline is Cn1cc(CCS(=O)c2cccc(N)c2)cn1.
What is the InChIKey of 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline?
The InChIKey is MLPHKXBVULCUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-15-9-10(8-14-15)5-6-17(16)12-4-2-3-11(13)7-12/h2-4,7-9H,5-6,13H2,1H3.
What are the key properties of 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline?
3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline has a molecular weight of 249.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 103020270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).