3-(2-pyrazol-1-ylethylsulfinyl)aniline

C11H13N3OS — CID 81180822

IUPAC3-(2-pyrazol-1-ylethylsulfinyl)aniline
SMILESNc1cccc(S(=O)CCn2cccn2)c1
InChIInChI=1S/C11H13N3OS/c12-10-3-1-4-11(9-10)16(15)8-7-14-6-2-5-13-14/h1-6,9H,7-8,12H2
InChIKeyFOBRFVOTYBLSCX-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.27
Rot. Bonds4

About 3-(2-pyrazol-1-ylethylsulfinyl)aniline

3-(2-pyrazol-1-ylethylsulfinyl)aniline (PubChem CID 81180822) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(2-pyrazol-1-ylethylsulfinyl)aniline.

Molecular Properties

Compound Name3-(2-pyrazol-1-ylethylsulfinyl)aniline
PubChem CID81180822
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-(2-pyrazol-1-ylethylsulfinyl)aniline
SMILESNc1cccc(S(=O)CCn2cccn2)c1
InChIInChI=1S/C11H13N3OS/c12-10-3-1-4-11(9-10)16(15)8-7-14-6-2-5-13-14/h1-6,9H,7-8,12H2
InChIKeyFOBRFVOTYBLSCX-UHFFFAOYSA-N
XLogP1.27
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrazol-1-ylethylsulfinyl)aniline?
The IUPAC name of 3-(2-pyrazol-1-ylethylsulfinyl)aniline (CID 81180822) is 3-(2-pyrazol-1-ylethylsulfinyl)aniline.
What is the SMILES notation for 3-(2-pyrazol-1-ylethylsulfinyl)aniline?
The canonical SMILES for 3-(2-pyrazol-1-ylethylsulfinyl)aniline is Nc1cccc(S(=O)CCn2cccn2)c1.
What is the InChIKey of 3-(2-pyrazol-1-ylethylsulfinyl)aniline?
The InChIKey is FOBRFVOTYBLSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-10-3-1-4-11(9-10)16(15)8-7-14-6-2-5-13-14/h1-6,9H,7-8,12H2.
What are the key properties of 3-(2-pyrazol-1-ylethylsulfinyl)aniline?
3-(2-pyrazol-1-ylethylsulfinyl)aniline has a molecular weight of 235.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrazol-1-ylethylsulfinyl)aniline is sourced from PubChem (CID 81180822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).