3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline

C14H19N3O2S — CID 166176424

IUPAC3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline
SMILESCC(C)Cn1cc(-c2cccc(N)c2S(C)(=O)=O)cn1
InChIInChI=1S/C14H19N3O2S/c1-10(2)8-17-9-11(7-16-17)12-5-4-6-13(15)14(12)20(3,18)19/h4-7,9-10H,8,15H2,1-3H3
InChIKeyORYMTLABTATMPN-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.19
Rot. Bonds4

About 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline

3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline (PubChem CID 166176424) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline
PubChem CID166176424
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline
SMILESCC(C)Cn1cc(-c2cccc(N)c2S(C)(=O)=O)cn1
InChIInChI=1S/C14H19N3O2S/c1-10(2)8-17-9-11(7-16-17)12-5-4-6-13(15)14(12)20(3,18)19/h4-7,9-10H,8,15H2,1-3H3
InChIKeyORYMTLABTATMPN-UHFFFAOYSA-N
XLogP2.19
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline?
The IUPAC name of 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline (CID 166176424) is 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline.
What is the SMILES notation for 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline?
The canonical SMILES for 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline is CC(C)Cn1cc(-c2cccc(N)c2S(C)(=O)=O)cn1.
What is the InChIKey of 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline?
The InChIKey is ORYMTLABTATMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)8-17-9-11(7-16-17)12-5-4-6-13(15)14(12)20(3,18)19/h4-7,9-10H,8,15H2,1-3H3.
What are the key properties of 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline?
3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline has a molecular weight of 293.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)pyrazol-4-yl]-2-methylsulfonylaniline is sourced from PubChem (CID 166176424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).