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

C11H12FN3OS — CID 63600024

IUPAC5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCOc1cc(Sc2cnn(C)c2)c(N)cc1F
InChIInChI=1S/C11H12FN3OS/c1-15-6-7(5-14-15)17-11-4-10(16-2)8(12)3-9(11)13/h3-6H,13H2,1-2H3
InChIKeyGVESIZMRFLNWTB-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.30
Rot. Bonds3

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

5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline (PubChem CID 63600024) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline
PubChem CID63600024
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCOc1cc(Sc2cnn(C)c2)c(N)cc1F
InChIInChI=1S/C11H12FN3OS/c1-15-6-7(5-14-15)17-11-4-10(16-2)8(12)3-9(11)13/h3-6H,13H2,1-2H3
InChIKeyGVESIZMRFLNWTB-UHFFFAOYSA-N
XLogP2.30
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.30
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 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The IUPAC name of 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline (CID 63600024) is 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline is COc1cc(Sc2cnn(C)c2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The InChIKey is GVESIZMRFLNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-15-6-7(5-14-15)17-11-4-10(16-2)8(12)3-9(11)13/h3-6H,13H2,1-2H3.
What are the key properties of 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline?
5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline has a molecular weight of 253.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline is sourced from PubChem (CID 63600024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).