1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile

C19H17F3N4O2 — CID 166100734

IUPAC1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
SMILESC=CC(=O)N1C[C@@H](n2ccc(C#N)n2)[C@H](OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H17F3N4O2/c1-2-18(27)25-10-16(26-7-6-15(9-23)24-26)17(11-25)28-12-13-4-3-5-14(8-13)19(20,21)22/h2-8,16-17H,1,10-12H2/t16-,17-/m1/s1
InChIKeyYZTSKOQELPPIFW-IAGOWNOFSA-N
MW390.37 g/mol
LogP2.93
Rot. Bonds5

About 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile

1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile (PubChem CID 166100734) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
PubChem CID166100734
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
SMILESC=CC(=O)N1C[C@@H](n2ccc(C#N)n2)[C@H](OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H17F3N4O2/c1-2-18(27)25-10-16(26-7-6-15(9-23)24-26)17(11-25)28-12-13-4-3-5-14(8-13)19(20,21)22/h2-8,16-17H,1,10-12H2/t16-,17-/m1/s1
InChIKeyYZTSKOQELPPIFW-IAGOWNOFSA-N
XLogP2.93
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-(3-cyanopyrazol-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100611
tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214683
(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile
CID 166100819
(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
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
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
1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
CID 174214788
1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 167642532
N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 166100700
methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate
CID 146568330
3-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 167642530

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile (CID 166100734) is 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile is C=CC(=O)N1C[C@@H](n2ccc(C#N)n2)[C@H](OCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The InChIKey is YZTSKOQELPPIFW-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-2-18(27)25-10-16(26-7-6-15(9-23)24-26)17(11-25)28-12-13-4-3-5-14(8-13)19(20,21)22/h2-8,16-17H,1,10-12H2/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile?
1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile has a molecular weight of 390.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 166100734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).