5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline

C13H16FN3O — CID 55215306

IUPAC5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline
SMILESCOc1cc(-n2ccc(C(C)C)n2)c(N)cc1F
InChIInChI=1S/C13H16FN3O/c1-8(2)11-4-5-17(16-11)12-7-13(18-3)9(14)6-10(12)15/h4-8H,15H2,1-3H3
InChIKeyKWHDAMHZNSCFCO-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.73
Rot. Bonds3

About 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline

5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline (PubChem CID 55215306) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline
PubChem CID55215306
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline
SMILESCOc1cc(-n2ccc(C(C)C)n2)c(N)cc1F
InChIInChI=1S/C13H16FN3O/c1-8(2)11-4-5-17(16-11)12-7-13(18-3)9(14)6-10(12)15/h4-8H,15H2,1-3H3
InChIKeyKWHDAMHZNSCFCO-UHFFFAOYSA-N
XLogP2.73
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.73
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

4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline
CID 63593340
4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 63593172
methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 62489860
2-(azepan-1-yl)-5-fluoro-4-methoxyaniline
CID 55215490
2-(3-cyclopropylpyrazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593952
7-fluoro-6-methoxy-2-propan-2-ylquinolin-4-amine
CID 103996775
1-(4-amino-2-fluoro-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide
CID 107259743
1-[3-fluoro-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanone
CID 62488830
2,5-difluoro-4-methoxyaniline
CID 45090681
5-fluoro-4-methoxy-2-piperazin-1-ylaniline
CID 63597500
N-[[5-fluoro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 62489855
1-[3,5-difluoro-4-(3-propan-2-ylpyrazol-1-yl)phenyl]propan-2-amine
CID 63815728

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline?
The IUPAC name of 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline (CID 55215306) is 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline is COc1cc(-n2ccc(C(C)C)n2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline?
The InChIKey is KWHDAMHZNSCFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-8(2)11-4-5-17(16-11)12-7-13(18-3)9(14)6-10(12)15/h4-8H,15H2,1-3H3.
What are the key properties of 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline?
5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline has a molecular weight of 249.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline is sourced from PubChem (CID 55215306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).