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

C18H18F3N3O2 — CID 146567856

IUPAC1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F3N3O2/c1-2-17(25)23-10-15(24-9-3-8-22-24)16(11-23)26-12-13-4-6-14(7-5-13)18(19,20)21/h2-9,15-16H,1,10-12H2/t15-,16-/m1/s1
InChIKeyQUQHNDNQJAGJIB-HZPDHXFCSA-N
MW365.36 g/mol
LogP3.06
Rot. Bonds5

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

1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 146567856) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID146567856
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F3N3O2/c1-2-17(25)23-10-15(24-9-3-8-22-24)16(11-23)26-12-13-4-6-14(7-5-13)18(19,20)21/h2-9,15-16H,1,10-12H2/t15-,16-/m1/s1
InChIKeyQUQHNDNQJAGJIB-HZPDHXFCSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 146567856) is 1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QUQHNDNQJAGJIB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-2-17(25)23-10-15(24-9-3-8-22-24)16(11-23)26-12-13-4-6-14(7-5-13)18(19,20)21/h2-9,15-16H,1,10-12H2/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(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-[(3R,4R)-3-pyrazol-1-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146567856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).