(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile

C20H18F3N4O2+ — CID 166100819

IUPAC(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile
SMILESC=CC(=O)N1CC(/C=[N+]2/C=C(C#N)C=N2)[C@H](OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H18F3N4O2/c1-2-19(28)26-10-16(11-27-9-15(7-24)8-25-27)18(12-26)29-13-14-4-3-5-17(6-14)20(21,22)23/h2-6,8-9,11,16,18H,1,10,12-13H2/q+1/b27-11-/t16?,18-/m1/s1
InChIKeyWNEZERLVRYLEOA-AJYHGXMNSA-N
MW403.38 g/mol
LogP2.73
Rot. Bonds5

About (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile

(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile (PubChem CID 166100819) has the molecular formula C20H18F3N4O2+ and a molecular weight of 403.38 g/mol. Its IUPAC name is (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile.

Molecular Properties

Compound Name(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile
PubChem CID166100819
Molecular FormulaC20H18F3N4O2+
Molecular Weight403.38 g/mol
Exact Mass403.14
IUPAC Name(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile
SMILESC=CC(=O)N1CC(/C=[N+]2/C=C(C#N)C=N2)[C@H](OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H18F3N4O2/c1-2-19(28)26-10-16(11-27-9-15(7-24)8-25-27)18(12-26)29-13-14-4-3-5-17(6-14)20(21,22)23/h2-6,8-9,11,16,18H,1,10,12-13H2/q+1/b27-11-/t16?,18-/m1/s1
InChIKeyWNEZERLVRYLEOA-AJYHGXMNSA-N
XLogP2.73
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
CID 166100734
1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101031
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 146568370
1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101058
tert-butyl (3R,4R)-3-(3-cyanopyrazol-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100611
methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate
CID 146568330
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
(2S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 118161520
(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 118161519
1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 167677057
1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100714

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile?
The IUPAC name of (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile (CID 166100819) is (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile.
What is the SMILES notation for (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile?
The canonical SMILES for (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile is C=CC(=O)N1CC(/C=[N+]2/C=C(C#N)C=N2)[C@H](OCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile?
The InChIKey is WNEZERLVRYLEOA-AJYHGXMNSA-N. The full InChI is InChI=1S/C20H18F3N4O2/c1-2-19(28)26-10-16(11-27-9-15(7-24)8-25-27)18(12-26)29-13-14-4-3-5-17(6-14)20(21,22)23/h2-6,8-9,11,16,18H,1,10,12-13H2/q+1/b27-11-/t16?,18-/m1/s1.
What are the key properties of (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile?
(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile has a molecular weight of 403.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile is sourced from PubChem (CID 166100819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).