1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one

C21H21N3O3 — CID 136801460

IUPAC1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cc(-c3ccc(N4CCCC4=O)cc3)nn2C)ccc1O
InChIInChI=1S/C21H21N3O3/c1-23-18(15-7-10-19(25)20(12-15)27-2)13-17(22-23)14-5-8-16(9-6-14)24-11-3-4-21(24)26/h5-10,12-13,25H,3-4,11H2,1-2H3
InChIKeyYDBYOLLILQPJLU-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one

1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one (PubChem CID 136801460) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one
PubChem CID136801460
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cc(-c3ccc(N4CCCC4=O)cc3)nn2C)ccc1O
InChIInChI=1S/C21H21N3O3/c1-23-18(15-7-10-19(25)20(12-15)27-2)13-17(22-23)14-5-8-16(9-6-14)24-11-3-4-21(24)26/h5-10,12-13,25H,3-4,11H2,1-2H3
InChIKeyYDBYOLLILQPJLU-UHFFFAOYSA-N
XLogP3.60
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one (CID 136801460) is 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one is COc1cc(-c2cc(-c3ccc(N4CCCC4=O)cc3)nn2C)ccc1O.
What is the InChIKey of 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one?
The InChIKey is YDBYOLLILQPJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23-18(15-7-10-19(25)20(12-15)27-2)13-17(22-23)14-5-8-16(9-6-14)24-11-3-4-21(24)26/h5-10,12-13,25H,3-4,11H2,1-2H3.
What are the key properties of 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one?
1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one has a molecular weight of 363.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 136801460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).