1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C20H29N3O2 — CID 158872244

IUPAC1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCC(C)(C)n1cccn1.COc1ccc([C@@H](C)N2CCCC2=O)cc1
InChIInChI=1S/C13H17NO2.C7H12N2/c1-10(14-9-3-4-13(14)15)11-5-7-12(16-2)8-6-11;1-7(2,3)9-6-4-5-8-9/h5-8,10H,3-4,9H2,1-2H3;4-6H,1-3H3/t10-;/m1./s1
InChIKeyJBZINFCGFMEFLK-HNCPQSOCSA-N
MW343.47 g/mol
LogP4.02
Rot. Bonds3

About 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 158872244) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID158872244
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCC(C)(C)n1cccn1.COc1ccc([C@@H](C)N2CCCC2=O)cc1
InChIInChI=1S/C13H17NO2.C7H12N2/c1-10(14-9-3-4-13(14)15)11-5-7-12(16-2)8-6-11;1-7(2,3)9-6-4-5-8-9/h5-8,10H,3-4,9H2,1-2H3;4-6H,1-3H3/t10-;/m1./s1
InChIKeyJBZINFCGFMEFLK-HNCPQSOCSA-N
XLogP4.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4-dione
CID 79777955
1-[1H-indol-3-yl-(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 71469809
1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-3-one
CID 66242832
1-[1-[4-(aminomethyl)phenyl]ethyl]piperidin-2-one
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tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
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1-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-2-one
CID 162354731
(6S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25182706
1-[(1S,2R)-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methoxy]-1-phenylethyl]pyrrolidin-2-one
CID 59552066
1-[1-(4-methoxyphenyl)ethyl]pyridin-2-one
CID 102218490
2-[2-amino-2-(4-methoxyphenyl)ethyl]pyridazin-3-one
CID 62849597
1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
CID 123749070
(4R)-4-(1-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 134325581

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 158872244) is 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is CC(C)(C)n1cccn1.COc1ccc([C@@H](C)N2CCCC2=O)cc1.
What is the InChIKey of 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is JBZINFCGFMEFLK-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H17NO2.C7H12N2/c1-10(14-9-3-4-13(14)15)11-5-7-12(16-2)8-6-11;1-7(2,3)9-6-4-5-8-9/h5-8,10H,3-4,9H2,1-2H3;4-6H,1-3H3/t10-;/m1./s1.
What are the key properties of 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 343.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrazole;1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 158872244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).