N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

C15H18FN3O — CID 106936168

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESC=Cn1cc(CNC(C)c2ccc(OC)c(F)c2)cn1
InChIInChI=1S/C15H18FN3O/c1-4-19-10-12(9-18-19)8-17-11(2)13-5-6-15(20-3)14(16)7-13/h4-7,9-11,17H,1,8H2,2-3H3
InChIKeyXTJJHIGLMQMTQK-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.98
Rot. Bonds6

About N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 106936168) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID106936168
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESC=Cn1cc(CNC(C)c2ccc(OC)c(F)c2)cn1
InChIInChI=1S/C15H18FN3O/c1-4-19-10-12(9-18-19)8-17-11(2)13-5-6-15(20-3)14(16)7-13/h4-7,9-11,17H,1,8H2,2-3H3
InChIKeyXTJJHIGLMQMTQK-UHFFFAOYSA-N
XLogP2.98
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43225826
(1S)-N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 106937098
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936128
(1R)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
CID 94193156
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60697208
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115897048
1-(3-fluoro-4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60777008
2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 115575005
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
CID 60669278
methyl 2-[(1-ethenylpyrazol-4-yl)methylamino]propanoate
CID 106936687

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 106936168) is N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is C=Cn1cc(CNC(C)c2ccc(OC)c(F)c2)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is XTJJHIGLMQMTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-4-19-10-12(9-18-19)8-17-11(2)13-5-6-15(20-3)14(16)7-13/h4-7,9-11,17H,1,8H2,2-3H3.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 275.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 106936168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).