(E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one

C17H17N3O2 — CID 100621078

IUPAC(E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@H](Oc2cccnn2)C1
InChIInChI=1S/C17H17N3O2/c21-17(9-8-14-5-2-1-3-6-14)20-12-10-15(13-20)22-16-7-4-11-18-19-16/h1-9,11,15H,10,12-13H2/b9-8+/t15-/m0/s1
InChIKeySWHAFJCWLSAAGE-HVHJFMEUSA-N
MW295.34 g/mol
LogP2.17
Rot. Bonds4

About (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 100621078) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID100621078
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@H](Oc2cccnn2)C1
InChIInChI=1S/C17H17N3O2/c21-17(9-8-14-5-2-1-3-6-14)20-12-10-15(13-20)22-16-7-4-11-18-19-16/h1-9,11,15H,10,12-13H2/b9-8+/t15-/m0/s1
InChIKeySWHAFJCWLSAAGE-HVHJFMEUSA-N
XLogP2.17
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.17
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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Related Compounds

(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799354
(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90638274
(E)-3-(furan-2-yl)-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100620236
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 117054743
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
2-(4-phenylphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638326
(2R)-2-hydroxy-2-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]ethanone
CID 100622951
(4-phenylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 90638273
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
2,2,2-trifluoro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 159511918
4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one
CID 90638218

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one (CID 100621078) is (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CC[C@H](Oc2cccnn2)C1.
What is the InChIKey of (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SWHAFJCWLSAAGE-HVHJFMEUSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-17(9-8-14-5-2-1-3-6-14)20-12-10-15(13-20)22-16-7-4-11-18-19-16/h1-9,11,15H,10,12-13H2/b9-8+/t15-/m0/s1.
What are the key properties of (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 295.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 100621078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).