1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine

C20H20F3N3O — CID 45169136

IUPAC1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNC(C)c2cnn(-c3ccc(F)cc3F)c2C)c(F)c1
InChIInChI=1S/C20H20F3N3O/c1-12(24-10-14-4-6-16(27-3)9-18(14)22)17-11-25-26(13(17)2)20-7-5-15(21)8-19(20)23/h4-9,11-12,24H,10H2,1-3H3
InChIKeyXVGIUIWBEXXSIZ-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.46
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine (PubChem CID 45169136) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
PubChem CID45169136
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNC(C)c2cnn(-c3ccc(F)cc3F)c2C)c(F)c1
InChIInChI=1S/C20H20F3N3O/c1-12(24-10-14-4-6-16(27-3)9-18(14)22)17-11-25-26(13(17)2)20-7-5-15(21)8-19(20)23/h4-9,11-12,24H,10H2,1-3H3
InChIKeyXVGIUIWBEXXSIZ-UHFFFAOYSA-N
XLogP4.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine (CID 45169136) is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine is COc1ccc(CNC(C)c2cnn(-c3ccc(F)cc3F)c2C)c(F)c1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The InChIKey is XVGIUIWBEXXSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-12(24-10-14-4-6-16(27-3)9-18(14)22)17-11-25-26(13(17)2)20-7-5-15(21)8-19(20)23/h4-9,11-12,24H,10H2,1-3H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine has a molecular weight of 375.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 45169136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).