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

C22H23F2N3O — CID 45186281

IUPAC1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccccc1CNC(C)c1cnn(-c2ccc(F)cc2F)c1C
InChIInChI=1S/C22H23F2N3O/c1-4-11-28-22-8-6-5-7-17(22)13-25-15(2)19-14-26-27(16(19)3)21-10-9-18(23)12-20(21)24/h4-10,12,14-15,25H,1,11,13H2,2-3H3
InChIKeyYNRFBPQDRNCSIS-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.87
Rot. Bonds8

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

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine (PubChem CID 45186281) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
PubChem CID45186281
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccccc1CNC(C)c1cnn(-c2ccc(F)cc2F)c1C
InChIInChI=1S/C22H23F2N3O/c1-4-11-28-22-8-6-5-7-17(22)13-25-15(2)19-14-26-27(16(19)3)21-10-9-18(23)12-20(21)24/h4-10,12,14-15,25H,1,11,13H2,2-3H3
InChIKeyYNRFBPQDRNCSIS-UHFFFAOYSA-N
XLogP4.87
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenoxy]ethanol
CID 26324737
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
CID 25282901
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-5-methoxyphenol
CID 26336842
N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45181977
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 45238024
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
4-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-2,6-dimethylphenol
CID 25477171
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25480018
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 45201788
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45235389
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45205587
1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25365387

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine (CID 45186281) is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine is C=CCOc1ccccc1CNC(C)c1cnn(-c2ccc(F)cc2F)c1C.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The InChIKey is YNRFBPQDRNCSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-4-11-28-22-8-6-5-7-17(22)13-25-15(2)19-14-26-27(16(19)3)21-10-9-18(23)12-20(21)24/h4-10,12,14-15,25H,1,11,13H2,2-3H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine has a molecular weight of 383.44 g/mol, XLogP of 4.87, 8 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-prop-2-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 45186281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).