(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one

C18H19N3O2 — CID 71799354

IUPAC(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(Oc2cccnn2)CC1
InChIInChI=1S/C18H19N3O2/c22-18(9-8-15-5-2-1-3-6-15)21-13-10-16(11-14-21)23-17-7-4-12-19-20-17/h1-9,12,16H,10-11,13-14H2/b9-8+
InChIKeyPYSPTFHIUTUQQN-CMDGGOBGSA-N
MW309.37 g/mol
LogP2.56
Rot. Bonds4

About (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one

(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 71799354) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one
PubChem CID71799354
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(Oc2cccnn2)CC1
InChIInChI=1S/C18H19N3O2/c22-18(9-8-15-5-2-1-3-6-15)21-13-10-16(11-14-21)23-17-7-4-12-19-20-17/h1-9,12,16H,10-11,13-14H2/b9-8+
InChIKeyPYSPTFHIUTUQQN-CMDGGOBGSA-N
XLogP2.56
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.56
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-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100621078
(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
(4-pyridazin-3-yloxypiperidin-1-yl)-pyridin-4-ylmethanone
CID 90559340
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
2-(4-chlorophenyl)-1-(4-pyridazin-3-yloxypiperidin-1-yl)ethanone
CID 90559291
2-(4-phenylphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638326
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(2R)-2-hydroxy-2-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]ethanone
CID 100622951
(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 117054743
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one (CID 71799354) is (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCC(Oc2cccnn2)CC1.
What is the InChIKey of (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is PYSPTFHIUTUQQN-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-18(9-8-15-5-2-1-3-6-15)21-13-10-16(11-14-21)23-17-7-4-12-19-20-17/h1-9,12,16H,10-11,13-14H2/b9-8+.
What are the key properties of (E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 309.37 g/mol, XLogP of 2.56, 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-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 71799354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).