1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C18H18F3N3O2 — CID 146568326

IUPAC1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2cccn2)[C@H](OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F3N3O2/c1-2-17(25)23-10-15(24-8-4-7-22-24)16(11-23)26-12-13-5-3-6-14(9-13)18(19,20)21/h2-9,15-16H,1,10-12H2/t15?,16-/m1/s1
InChIKeyZVECCYJARZZHHR-OEMAIJDKSA-N
MW365.36 g/mol
LogP3.06
Rot. Bonds5

About 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 146568326) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID146568326
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2cccn2)[C@H](OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H18F3N3O2/c1-2-17(25)23-10-15(24-8-4-7-22-24)16(11-23)26-12-13-5-3-6-14(9-13)18(19,20)21/h2-9,15-16H,1,10-12H2/t15?,16-/m1/s1
InChIKeyZVECCYJARZZHHR-OEMAIJDKSA-N
XLogP3.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(1-methyl-1H-pyrazol-4-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884516
(1S,2R)-7-(1-benzyl-1H-pyrazol-4-yl)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884517
1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567856
1-[(3R,4R)-3-(triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 172463445
4-(1H-pyrazol-1-ylacetyl)-2-[3-(trifluoromethyl)benzyl]morpholine
CID 45216593
(1-ethylpyrazol-3-yl)-[(3S)-3-phenylmethoxypyrrolidin-1-yl]methanone
CID 164643053
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 57961367
(1S)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 57961495
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 87675222
(1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 87675462
(2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 89135478
(1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one
CID 89320364

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 146568326) is 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2cccn2)[C@H](OCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZVECCYJARZZHHR-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-2-17(25)23-10-15(24-8-4-7-22-24)16(11-23)26-12-13-5-3-6-14(9-13)18(19,20)21/h2-9,15-16H,1,10-12H2/t15?,16-/m1/s1.
What are the key properties of 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 365.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146568326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).