(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C21H24FN3 — CID 25299151

IUPAC(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1ccc(C)c(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C21H24FN3/c1-14-8-9-15(2)18(10-14)12-23-16(3)21-13-24-25(17(21)4)20-7-5-6-19(22)11-20/h5-11,13,16,23H,12H2,1-4H3/t16-/m0/s1
InChIKeyVGTZBKOADUEPIH-INIZCTEOSA-N
MW337.44 g/mol
LogP4.79
Rot. Bonds5

About (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 25299151) has the molecular formula C21H24FN3 and a molecular weight of 337.44 g/mol. Its IUPAC name is (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID25299151
Molecular FormulaC21H24FN3
Molecular Weight337.44 g/mol
Exact Mass337.20
IUPAC Name(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1ccc(C)c(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C21H24FN3/c1-14-8-9-15(2)18(10-14)12-23-16(3)21-13-24-25(17(21)4)20-7-5-6-19(22)11-20/h5-11,13,16,23H,12H2,1-4H3/t16-/m0/s1
InChIKeyVGTZBKOADUEPIH-INIZCTEOSA-N
XLogP4.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 45215486
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 25364114
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45219984
N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45231274
1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25481660
2-chloro-4-[[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]methyl]phenol
CID 45200316
2-(5-fluoro-2-methylphenyl)-N-[(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]acetamide
CID 97152826
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine;hydrochloride
CID 154896679
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 45226568
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
CID 42396097
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide
CID 97145584

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 25299151) is (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1ccc(C)c(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1.
What is the InChIKey of (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is VGTZBKOADUEPIH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN3/c1-14-8-9-15(2)18(10-14)12-23-16(3)21-13-24-25(17(21)4)20-7-5-6-19(22)11-20/h5-11,13,16,23H,12H2,1-4H3/t16-/m0/s1.
What are the key properties of (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 337.44 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 25299151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).