1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C20H27N3O2 — CID 45219675

IUPAC1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCOc1cccc(CCC2CCCN(C(=O)CCn3cccn3)C2)c1
InChIInChI=1S/C20H27N3O2/c1-25-19-7-2-5-17(15-19)8-9-18-6-3-12-22(16-18)20(24)10-14-23-13-4-11-21-23/h2,4-5,7,11,13,15,18H,3,6,8-10,12,14,16H2,1H3
InChIKeyMLWJLLHEDBACIZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.15
Rot. Bonds7

About 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 45219675) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID45219675
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCOc1cccc(CCC2CCCN(C(=O)CCn3cccn3)C2)c1
InChIInChI=1S/C20H27N3O2/c1-25-19-7-2-5-17(15-19)8-9-18-6-3-12-22(16-18)20(24)10-14-23-13-4-11-21-23/h2,4-5,7,11,13,15,18H,3,6,8-10,12,14,16H2,1H3
InChIKeyMLWJLLHEDBACIZ-UHFFFAOYSA-N
XLogP3.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 42455323
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45243638
1-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 95557612
N-[2-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 95524841
N-[2-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56866134
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
(1-ethylpiperidin-4-yl)-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 25298064
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 42533745
1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 96576523

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 45219675) is 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is COc1cccc(CCC2CCCN(C(=O)CCn3cccn3)C2)c1.
What is the InChIKey of 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is MLWJLLHEDBACIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-25-19-7-2-5-17(15-19)8-9-18-6-3-12-22(16-18)20(24)10-14-23-13-4-11-21-23/h2,4-5,7,11,13,15,18H,3,6,8-10,12,14,16H2,1H3.
What are the key properties of 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 45219675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).