2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone

C19H22F3N3O3 — CID 110261302

IUPAC2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2cc(CCOc3ccccc3C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C19H22F3N3O3/c1-27-12-18(26)25-8-6-13(11-25)16-10-14(23-24-16)7-9-28-17-5-3-2-4-15(17)19(20,21)22/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,24)
InChIKeyYVJYUNHCGJGKOK-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.01
Rot. Bonds7

About 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone

2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110261302) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID110261302
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2cc(CCOc3ccccc3C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C19H22F3N3O3/c1-27-12-18(26)25-8-6-13(11-25)16-10-14(23-24-16)7-9-28-17-5-3-2-4-15(17)19(20,21)22/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,24)
InChIKeyYVJYUNHCGJGKOK-UHFFFAOYSA-N
XLogP3.01
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone (CID 110261302) is 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone is COCC(=O)N1CCC(c2cc(CCOc3ccccc3C(F)(F)F)[nH]n2)C1.
What is the InChIKey of 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is YVJYUNHCGJGKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-27-12-18(26)25-8-6-13(11-25)16-10-14(23-24-16)7-9-28-17-5-3-2-4-15(17)19(20,21)22/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,24).
What are the key properties of 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 397.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110261302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).