(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

C20H19F4N3 — CID 25364114

IUPAC(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCc1c([C@H](C)NCc2ccc(C(F)(F)F)cc2)cnn1-c1cccc(F)c1
InChIInChI=1S/C20H19F4N3/c1-13(25-11-15-6-8-16(9-7-15)20(22,23)24)19-12-26-27(14(19)2)18-5-3-4-17(21)10-18/h3-10,12-13,25H,11H2,1-2H3/t13-/m0/s1
InChIKeyZZKPBWLSPKGOAU-ZDUSSCGKSA-N
MW377.39 g/mol
LogP5.19
Rot. Bonds5

About (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 25364114) has the molecular formula C20H19F4N3 and a molecular weight of 377.39 g/mol. Its IUPAC name is (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID25364114
Molecular FormulaC20H19F4N3
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCc1c([C@H](C)NCc2ccc(C(F)(F)F)cc2)cnn1-c1cccc(F)c1
InChIInChI=1S/C20H19F4N3/c1-13(25-11-15-6-8-16(9-7-15)20(22,23)24)19-12-26-27(14(19)2)18-5-3-4-17(21)10-18/h3-10,12-13,25H,11H2,1-2H3/t13-/m0/s1
InChIKeyZZKPBWLSPKGOAU-ZDUSSCGKSA-N
XLogP5.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25481660
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
(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 94962216
(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 25384796
(1S)-1-(3-fluorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28541344
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine;hydrochloride
CID 154896679
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
CID 42396097

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 25364114) is (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is Cc1c([C@H](C)NCc2ccc(C(F)(F)F)cc2)cnn1-c1cccc(F)c1.
What is the InChIKey of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is ZZKPBWLSPKGOAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F4N3/c1-13(25-11-15-6-8-16(9-7-15)20(22,23)24)19-12-26-27(14(19)2)18-5-3-4-17(21)10-18/h3-10,12-13,25H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 377.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 25364114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).