4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline

C14H18FN3O — CID 64799046

IUPAC4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline
SMILESCCC(C)n1ccc(COc2ccc(N)cc2F)n1
InChIInChI=1S/C14H18FN3O/c1-3-10(2)18-7-6-12(17-18)9-19-14-5-4-11(16)8-13(14)15/h4-8,10H,3,9,16H2,1-2H3
InChIKeyKGTCLLGFROZUCS-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.15
Rot. Bonds5

About 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline

4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline (PubChem CID 64799046) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline
PubChem CID64799046
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline
SMILESCCC(C)n1ccc(COc2ccc(N)cc2F)n1
InChIInChI=1S/C14H18FN3O/c1-3-10(2)18-7-6-12(17-18)9-19-14-5-4-11(16)8-13(14)15/h4-8,10H,3,9,16H2,1-2H3
InChIKeyKGTCLLGFROZUCS-UHFFFAOYSA-N
XLogP3.15
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.15
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

1-(4-Methoxyphenyl)-1H-pyrazole
CID 12238131
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxy-2-butanamine
CID 16189801
N-{4-[2-hydroxy-3-(1H-pyrazol-1-yl)propoxy]phenyl}acetamide
CID 6499769
1,5-Dimethyl-3-(phenoxymethyl)pyrazole
CID 82076625
1,3-Dimethyl-5-(phenoxymethyl)pyrazole
CID 65864346
1-(4-Methoxyphenyl)-1H-pyrazol-3-amine
CID 16740655
4-((1-methyl-1H-pyrazol-4-yl)oxy)aniline
CID 69194299
1-methyl-3-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)methyl)-1H-pyrazole
CID 137951739
N-(4-ethoxyphenyl)-2-(4-iodo-1H-pyrazol-1-yl)acetamide
CID 1512410
N-(4-ethoxyphenyl)-3-(1H-pyrazol-1-yl)propanamide
CID 16026432
N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-pyran-4-amine
CID 45252995
3-[(2-Fluorophenoxy)methyl]-1-[(2-methylpyrazol-3-yl)methyl]piperidine
CID 46981141

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline?
The IUPAC name of 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline (CID 64799046) is 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline.
What is the SMILES notation for 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline?
The canonical SMILES for 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline is CCC(C)n1ccc(COc2ccc(N)cc2F)n1.
What is the InChIKey of 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline?
The InChIKey is KGTCLLGFROZUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-3-10(2)18-7-6-12(17-18)9-19-14-5-4-11(16)8-13(14)15/h4-8,10H,3,9,16H2,1-2H3.
What are the key properties of 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline?
4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline has a molecular weight of 263.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-fluoroaniline is sourced from PubChem (CID 64799046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).