4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one

C20H27N3O2 — CID 95605795

IUPAC4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC[C@@H]2Cn2cc(C)cn2)cc1
InChIInChI=1S/C20H27N3O2/c1-16-13-21-22(14-16)15-18-6-4-12-23(18)20(24)7-3-5-17-8-10-19(25-2)11-9-17/h8-11,13-14,18H,3-7,12,15H2,1-2H3/t18-/m1/s1
InChIKeyQVJVCEDOCLPMCO-GOSISDBHSA-N
MW341.46 g/mol
LogP3.21
Rot. Bonds7

About 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one

4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 95605795) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
PubChem CID95605795
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC[C@@H]2Cn2cc(C)cn2)cc1
InChIInChI=1S/C20H27N3O2/c1-16-13-21-22(14-16)15-18-6-4-12-23(18)20(24)7-3-5-17-8-10-19(25-2)11-9-17/h8-11,13-14,18H,3-7,12,15H2,1-2H3/t18-/m1/s1
InChIKeyQVJVCEDOCLPMCO-GOSISDBHSA-N
XLogP3.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 95346962
3-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95352845
3-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95352844
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
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
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95342525
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95605754
(3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95349872
2-indol-1-yl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95350831
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one (CID 95605795) is 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one is COc1ccc(CCCC(=O)N2CCC[C@@H]2Cn2cc(C)cn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is QVJVCEDOCLPMCO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16-13-21-22(14-16)15-18-6-4-12-23(18)20(24)7-3-5-17-8-10-19(25-2)11-9-17/h8-11,13-14,18H,3-7,12,15H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?
4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 341.46 g/mol, XLogP of 3.21, 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-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95605795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).