4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one

C24H27N3O3 — CID 46975838

IUPAC4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(CC(=O)N3CCC(O)(c4ccc(C)cc4)C3)c2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-16-4-8-19(9-5-16)24(30)12-13-26(15-24)22(28)14-21-18(3)25-27(23(21)29)20-10-6-17(2)7-11-20/h4-11,25,30H,12-15H2,1-3H3
InChIKeyLQKLENWBUMBRNN-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.75
Rot. Bonds4

About 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one

4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 46975838) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID46975838
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(CC(=O)N3CCC(O)(c4ccc(C)cc4)C3)c2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-16-4-8-19(9-5-16)24(30)12-13-26(15-24)22(28)14-21-18(3)25-27(23(21)29)20-10-6-17(2)7-11-20/h4-11,25,30H,12-15H2,1-3H3
InChIKeyLQKLENWBUMBRNN-UHFFFAOYSA-N
XLogP2.75
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 46975838) is 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(CC(=O)N3CCC(O)(c4ccc(C)cc4)C3)c2=O)cc1.
What is the InChIKey of 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is LQKLENWBUMBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-4-8-19(9-5-16)24(30)12-13-26(15-24)22(28)14-21-18(3)25-27(23(21)29)20-10-6-17(2)7-11-20/h4-11,25,30H,12-15H2,1-3H3.
What are the key properties of 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 405.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 46975838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).