4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline

C12H14FN3OS — CID 55217438

IUPAC4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCCOc1cc(Sc2cnn(C)c2)c(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-3-17-11-5-12(10(14)4-9(11)13)18-8-6-15-16(2)7-8/h4-7H,3,14H2,1-2H3
InChIKeyOSCBYQWGLFSXGD-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.69
Rot. Bonds4

About 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline

4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline (PubChem CID 55217438) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline
PubChem CID55217438
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCCOc1cc(Sc2cnn(C)c2)c(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-3-17-11-5-12(10(14)4-9(11)13)18-8-6-15-16(2)7-8/h4-7H,3,14H2,1-2H3
InChIKeyOSCBYQWGLFSXGD-UHFFFAOYSA-N
XLogP2.69
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.69
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 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline (CID 55217438) is 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline is CCOc1cc(Sc2cnn(C)c2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The InChIKey is OSCBYQWGLFSXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-3-17-11-5-12(10(14)4-9(11)13)18-8-6-15-16(2)7-8/h4-7H,3,14H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline?
4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline has a molecular weight of 267.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline is sourced from PubChem (CID 55217438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).