[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone

C16H16F3N3O3 — CID 56856200

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(COc2cccc(C(F)(F)F)c2)[nH]n1)N1CC[C@H](O)C1
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)10-2-1-3-13(6-10)25-9-11-7-14(21-20-11)15(24)22-5-4-12(23)8-22/h1-3,6-7,12,23H,4-5,8-9H2,(H,20,21)/t12-/m0/s1
InChIKeyDUOVYQYOLQVKJB-LBPRGKRZSA-N
MW355.32 g/mol
LogP2.21
Rot. Bonds4

About [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone (PubChem CID 56856200) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
PubChem CID56856200
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(COc2cccc(C(F)(F)F)c2)[nH]n1)N1CC[C@H](O)C1
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)10-2-1-3-13(6-10)25-9-11-7-14(21-20-11)15(24)22-5-4-12(23)8-22/h1-3,6-7,12,23H,4-5,8-9H2,(H,20,21)/t12-/m0/s1
InChIKeyDUOVYQYOLQVKJB-LBPRGKRZSA-N
XLogP2.21
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
CID 31018518
N-[1-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 56745555
[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-(3-methoxypiperidin-1-yl)methanone
CID 45191198
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56748579
N-[(2R)-2,3-dihydroxypropyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazole-3-carboxamide
CID 95226209
(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
CID 95211608
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 56749784
N-(2-ethoxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazole-3-carboxamide
CID 56757658
(4-methoxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 28957767
N-[(2S)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazole-3-carboxamide
CID 26396732
[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 95219998
(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831685

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone (CID 56856200) is [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone is O=C(c1cc(COc2cccc(C(F)(F)F)c2)[nH]n1)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone?
The InChIKey is DUOVYQYOLQVKJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c17-16(18,19)10-2-1-3-13(6-10)25-9-11-7-14(21-20-11)15(24)22-5-4-12(23)8-22/h1-3,6-7,12,23H,4-5,8-9H2,(H,20,21)/t12-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone has a molecular weight of 355.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 56856200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).