1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C17H17F3N4O2 — CID 146567802

IUPAC1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H17F3N4O2/c1-2-16(25)23-9-14(24-5-3-4-22-24)15(10-23)26-11-12-6-13(8-21-7-12)17(18,19)20/h2-8,14-15H,1,9-11H2/t14-,15-/m1/s1
InChIKeyYZQUSKOEEOAQTH-HUUCEWRRSA-N
MW366.34 g/mol
LogP2.45
Rot. Bonds5

About 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 146567802) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID146567802
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H17F3N4O2/c1-2-16(25)23-9-14(24-5-3-4-22-24)15(10-23)26-11-12-6-13(8-21-7-12)17(18,19)20/h2-8,14-15H,1,9-11H2/t14-,15-/m1/s1
InChIKeyYZQUSKOEEOAQTH-HUUCEWRRSA-N
XLogP2.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.45
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

Tead-IN-3
CID 162623428
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-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100615
1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100651
2-fluoro-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100706
1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 166100737
(E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
CID 166100924
3-[({1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine
CID 70711912
2-(1H-pyrazol-1-yl)-1-(3-((4-(trifluoromethyl)pyridin-2-yl)oxy)pyrrolidin-1-yl)ethanone
CID 91625451
2-(4-bromopyrazol-1-yl)-N-methyl-N-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]acetamide
CID 136581880
2-(methoxymethyl)-1,6-dimethyl-3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2H-pyridine
CID 144800413
1-[(4R)-3-pyrazol-1-yl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568326

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 146567802) is 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2cncc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YZQUSKOEEOAQTH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-2-16(25)23-9-14(24-5-3-4-22-24)15(10-23)26-11-12-6-13(8-21-7-12)17(18,19)20/h2-8,14-15H,1,9-11H2/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 366.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-pyrazol-1-yl-4-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146567802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).