(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one

C24H25N3O2 — CID 86881853

IUPAC(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccccc2)c1)N1CCCC(n2cccn2)C1
InChIInChI=1S/C24H25N3O2/c28-24(26-15-5-10-22(18-26)27-16-6-14-25-27)13-12-20-9-4-11-23(17-20)29-19-21-7-2-1-3-8-21/h1-4,6-9,11-14,16-17,22H,5,10,15,18-19H2/b13-12+
InChIKeyRJMNKCFYWUBNOU-OUKQBFOZSA-N
MW387.48 g/mol
LogP4.34
Rot. Bonds6

About (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 86881853) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID86881853
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccccc2)c1)N1CCCC(n2cccn2)C1
InChIInChI=1S/C24H25N3O2/c28-24(26-15-5-10-22(18-26)27-16-6-14-25-27)13-12-20-9-4-11-23(17-20)29-19-21-7-2-1-3-8-21/h1-4,6-9,11-14,16-17,22H,5,10,15,18-19H2/b13-12+
InChIKeyRJMNKCFYWUBNOU-OUKQBFOZSA-N
XLogP4.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.34
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-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 86906381
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
phenyl 3-pyrazol-1-ylpiperidine-1-carboxylate
CID 110472446
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 86941346
N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55736389
(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 75475815
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 72688368
3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
CID 72685653
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881858
(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158674
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95283301

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one (CID 86881853) is (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(OCc2ccccc2)c1)N1CCCC(n2cccn2)C1.
What is the InChIKey of (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is RJMNKCFYWUBNOU-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-24(26-15-5-10-22(18-26)27-16-6-14-25-27)13-12-20-9-4-11-23(17-20)29-19-21-7-2-1-3-8-21/h1-4,6-9,11-14,16-17,22H,5,10,15,18-19H2/b13-12+.
What are the key properties of (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 387.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 86881853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).