[(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine

C21H18F5N3O — CID 155295766

IUPAC[(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine
SMILESCc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/t19-,20+/m0/s1
InChIKeyGGPJTWFNIVZVBE-VQTJNVASSA-N
MW423.39 g/mol
LogP4.73
Rot. Bonds5

About [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine

[(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine (PubChem CID 155295766) has the molecular formula C21H18F5N3O and a molecular weight of 423.39 g/mol. Its IUPAC name is [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine.

Molecular Properties

Compound Name[(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine
PubChem CID155295766
Molecular FormulaC21H18F5N3O
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name[(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine
SMILESCc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/t19-,20+/m0/s1
InChIKeyGGPJTWFNIVZVBE-VQTJNVASSA-N
XLogP4.73
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis(4-methoxyphenyl)-1H-pyrazole
CID 658538
[(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate
CID 59384372
4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 16195261
5-(oxan-4-yl)-3-(4-phenoxyphenyl)-1H-pyrazole
CID 23656797
2-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-4-methylphenol
CID 725367
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 24828141
3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 46888074
(R)-2-Amino-2-(5-(4-(octyloxy)-3-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)propan-1-ol
CID 59384404
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-9-methyl-3-(4-methylphenyl)-
CID 3079086
2H-(1)Benzoxepino(5,4-c)pyrazole, 4,5-dihydro-3-(4-methoxyphenyl)-9-methyl-
CID 3079088
4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile
CID 155295767
3-(2,5-difluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazole
CID 71602569

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine?
The IUPAC name of [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine (CID 155295766) is [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine.
What is the SMILES notation for [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine?
The canonical SMILES for [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine is Cc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1.
What is the InChIKey of [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine?
The InChIKey is GGPJTWFNIVZVBE-VQTJNVASSA-N. The full InChI is InChI=1S/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/t19-,20+/m0/s1.
What are the key properties of [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine?
[(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine has a molecular weight of 423.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine is sourced from PubChem (CID 155295766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).