2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one

C31H32N4O3 — CID 3099946

IUPAC2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1O)C1C(=O)N(c2ccc(C)cc2C)N=C1C
InChIInChI=1S/C31H32N4O3/c1-17-11-13-24(19(3)15-17)34-30(37)27(21(5)32-34)29(23-9-7-8-10-26(23)36)28-22(6)33-35(31(28)38)25-14-12-18(2)16-20(25)4/h7-16,27-29,36H,1-6H3
InChIKeyBORCESQTPHKPLS-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.79
Rot. Bonds5

About 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one

2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3099946) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
PubChem CID3099946
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1O)C1C(=O)N(c2ccc(C)cc2C)N=C1C
InChIInChI=1S/C31H32N4O3/c1-17-11-13-24(19(3)15-17)34-30(37)27(21(5)32-34)29(23-9-7-8-10-26(23)36)28-22(6)33-35(31(28)38)25-14-12-18(2)16-20(25)4/h7-16,27-29,36H,1-6H3
InChIKeyBORCESQTPHKPLS-UHFFFAOYSA-N
XLogP5.79
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (CID 3099946) is 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1O)C1C(=O)N(c2ccc(C)cc2C)N=C1C.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is BORCESQTPHKPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-17-11-13-24(19(3)15-17)34-30(37)27(21(5)32-34)29(23-9-7-8-10-26(23)36)28-22(6)33-35(31(28)38)25-14-12-18(2)16-20(25)4/h7-16,27-29,36H,1-6H3.
What are the key properties of 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 508.62 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3099946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).