1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone

C21H21F2N3O — CID 25365387

IUPAC1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1
InChIInChI=1S/C21H21F2N3O/c1-13(24-11-16-5-4-6-17(9-16)15(3)27)19-12-25-26(14(19)2)21-8-7-18(22)10-20(21)23/h4-10,12-13,24H,11H2,1-3H3/t13-/m0/s1
InChIKeyHYOJDFKTIFXSFW-ZDUSSCGKSA-N
MW369.42 g/mol
LogP4.51
Rot. Bonds6

About 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone

1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone (PubChem CID 25365387) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
PubChem CID25365387
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1
InChIInChI=1S/C21H21F2N3O/c1-13(24-11-16-5-4-6-17(9-16)15(3)27)19-12-25-26(14(19)2)21-8-7-18(22)10-20(21)23/h4-10,12-13,24H,11H2,1-3H3/t13-/m0/s1
InChIKeyHYOJDFKTIFXSFW-ZDUSSCGKSA-N
XLogP4.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25481660
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-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45235389
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 45238024
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
CID 25282901
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28640838
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45205587
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 45201788
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]-5-methoxyphenol
CID 26336842

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone (CID 25365387) is 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone is CC(=O)c1cccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1.
What is the InChIKey of 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone?
The InChIKey is HYOJDFKTIFXSFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-13(24-11-16-5-4-6-17(9-16)15(3)27)19-12-25-26(14(19)2)21-8-7-18(22)10-20(21)23/h4-10,12-13,24H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone?
1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone has a molecular weight of 369.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 25365387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).