1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone

C21H22FN3O — CID 25481660

IUPAC1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C21H22FN3O/c1-14(23-12-17-6-4-7-18(10-17)16(3)26)21-13-24-25(15(21)2)20-9-5-8-19(22)11-20/h4-11,13-14,23H,12H2,1-3H3/t14-/m1/s1
InChIKeyJWNDXRQCAICFKG-CQSZACIVSA-N
MW351.43 g/mol
LogP4.37
Rot. Bonds6

About 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone

1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone (PubChem CID 25481660) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
PubChem CID25481660
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C21H22FN3O/c1-14(23-12-17-6-4-7-18(10-17)16(3)26)21-13-24-25(15(21)2)20-9-5-8-19(22)11-20/h4-11,13-14,23H,12H2,1-3H3/t14-/m1/s1
InChIKeyJWNDXRQCAICFKG-CQSZACIVSA-N
XLogP4.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25365387
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
2-chloro-4-[[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]methyl]phenol
CID 45200316
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 25364114
N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45231274
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45219984
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 45215486
(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25299151
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide
CID 97145584
(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 94962216
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-(methoxymethyl)thiophene-2-carboxamide
CID 42121834
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine;hydrochloride
CID 154896679

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone (CID 25481660) is 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone is CC(=O)c1cccc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c1.
What is the InChIKey of 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone?
The InChIKey is JWNDXRQCAICFKG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-14(23-12-17-6-4-7-18(10-17)16(3)26)21-13-24-25(15(21)2)20-9-5-8-19(22)11-20/h4-11,13-14,23H,12H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone?
1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone has a molecular weight of 351.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 25481660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).