1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C18H20F3N3O2 — CID 166101058

IUPAC1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OCc2cccc(C(F)(F)F)c2)C1.c1cn[nH]c1
InChIInChI=1S/C15H16F3NO2.C3H4N2/c1-2-14(20)19-7-6-13(9-19)21-10-11-4-3-5-12(8-11)15(16,17)18;1-2-4-5-3-1/h2-5,8,13H,1,6-7,9-10H2;1-3H,(H,4,5)
InChIKeyOQXGEQJFIXJUAM-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.42
Rot. Bonds4

About 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166101058) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166101058
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OCc2cccc(C(F)(F)F)c2)C1.c1cn[nH]c1
InChIInChI=1S/C15H16F3NO2.C3H4N2/c1-2-14(20)19-7-6-13(9-19)21-10-11-4-3-5-12(8-11)15(16,17)18;1-2-4-5-3-1/h2-5,8,13H,1,6-7,9-10H2;1-3H,(H,4,5)
InChIKeyOQXGEQJFIXJUAM-UHFFFAOYSA-N
XLogP3.42
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977
methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate
CID 146568330
2-methoxy-1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223657
2-methoxy-1-[(3S)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223656
(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 146568370
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
(4-chlorophenyl)-[(3S)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223653
1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
CID 166100734
1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100960
(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile
CID 166100819
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100610
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166101058) is 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(OCc2cccc(C(F)(F)F)c2)C1.c1cn[nH]c1.
What is the InChIKey of 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OQXGEQJFIXJUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2.C3H4N2/c1-2-14(20)19-7-6-13(9-19)21-10-11-4-3-5-12(8-11)15(16,17)18;1-2-4-5-3-1/h2-5,8,13H,1,6-7,9-10H2;1-3H,(H,4,5).
What are the key properties of 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 367.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166101058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).