5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline

C13H16FN3O — CID 102999396

IUPAC5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
SMILESCc1cc(OCCc2cnn(C)c2)c(F)cc1N
InChIInChI=1S/C13H16FN3O/c1-9-5-13(11(14)6-12(9)15)18-4-3-10-7-16-17(2)8-10/h5-8H,3-4,15H2,1-2H3
InChIKeyOPAYZLPESKGGMV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.07
Rot. Bonds4

About 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline

5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline (PubChem CID 102999396) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
PubChem CID102999396
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
SMILESCc1cc(OCCc2cnn(C)c2)c(F)cc1N
InChIInChI=1S/C13H16FN3O/c1-9-5-13(11(14)6-12(9)15)18-4-3-10-7-16-17(2)8-10/h5-8H,3-4,15H2,1-2H3
InChIKeyOPAYZLPESKGGMV-UHFFFAOYSA-N
XLogP2.07
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
5-bromo-2-fluoro-3-[2-(1-methylpyrazol-4-yl)ethoxy]pyridine
CID 167971668
3,5-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999366
(1R)-1-[3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 102999976
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonamide
CID 103003957
[3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999868
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenecarboximidamide
CID 107666557
5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
CID 114416119
(1R)-1-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanol
CID 103003602
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851
5-fluoro-2-methyl-4-(2-thiophen-2-ylethoxy)aniline
CID 114415831

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline?
The IUPAC name of 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline (CID 102999396) is 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline.
What is the SMILES notation for 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline?
The canonical SMILES for 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline is Cc1cc(OCCc2cnn(C)c2)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline?
The InChIKey is OPAYZLPESKGGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9-5-13(11(14)6-12(9)15)18-4-3-10-7-16-17(2)8-10/h5-8H,3-4,15H2,1-2H3.
What are the key properties of 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline?
5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline has a molecular weight of 249.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline is sourced from PubChem (CID 102999396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).