2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline

C12H12F3N3OS — CID 157398696

IUPAC2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline
SMILESCn1ccc(OCc2c(N)cccc2SC(F)(F)F)n1
InChIInChI=1S/C12H12F3N3OS/c1-18-6-5-11(17-18)19-7-8-9(16)3-2-4-10(8)20-12(13,14)15/h2-6H,7,16H2,1H3
InChIKeyBMWSAXYODFZUGE-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.19
Rot. Bonds4

About 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline

2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline (PubChem CID 157398696) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline
PubChem CID157398696
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline
SMILESCn1ccc(OCc2c(N)cccc2SC(F)(F)F)n1
InChIInChI=1S/C12H12F3N3OS/c1-18-6-5-11(17-18)19-7-8-9(16)3-2-4-10(8)20-12(13,14)15/h2-6H,7,16H2,1H3
InChIKeyBMWSAXYODFZUGE-UHFFFAOYSA-N
XLogP3.19
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline (CID 157398696) is 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline is Cn1ccc(OCc2c(N)cccc2SC(F)(F)F)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline?
The InChIKey is BMWSAXYODFZUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-18-6-5-11(17-18)19-7-8-9(16)3-2-4-10(8)20-12(13,14)15/h2-6H,7,16H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline?
2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline has a molecular weight of 303.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 157398696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).