4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one

C20H27N3O2 — CID 95346962

IUPAC4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCCC[C@H]2Cn2cccn2)cc1
InChIInChI=1S/C20H27N3O2/c1-25-19-11-9-17(10-12-19)6-4-8-20(24)23-15-3-2-7-18(23)16-22-14-5-13-21-22/h5,9-14,18H,2-4,6-8,15-16H2,1H3/t18-/m0/s1
InChIKeyMZWDIJSJOZHZGK-SFHVURJKSA-N
MW341.45 g/mol
LogP3.30
Rot. Bonds7

About 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one

4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one (PubChem CID 95346962) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
PubChem CID95346962
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCCC[C@H]2Cn2cccn2)cc1
InChIInChI=1S/C20H27N3O2/c1-25-19-11-9-17(10-12-19)6-4-8-20(24)23-15-3-2-7-18(23)16-22-14-5-13-21-22/h5,9-14,18H,2-4,6-8,15-16H2,1H3/t18-/m0/s1
InChIKeyMZWDIJSJOZHZGK-SFHVURJKSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95605795
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 119466304
3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
3-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95353507
3-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95353508
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 95347041
2-(5-methoxyindol-1-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95323554
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 80658927
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 56779253
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one (CID 95346962) is 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one is COc1ccc(CCCC(=O)N2CCCC[C@H]2Cn2cccn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The InChIKey is MZWDIJSJOZHZGK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-25-19-11-9-17(10-12-19)6-4-8-20(24)23-15-3-2-7-18(23)16-22-14-5-13-21-22/h5,9-14,18H,2-4,6-8,15-16H2,1H3/t18-/m0/s1.
What are the key properties of 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95346962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).