4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one

C29H27ClN4O2 — CID 2856880

IUPAC4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C1C(c1ccccc1Cl)c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C29H27ClN4O2/c1-17-9-13-21(14-10-17)33-28(35)25(19(3)31-33)27(23-7-5-6-8-24(23)30)26-20(4)32-34(29(26)36)22-15-11-18(2)12-16-22/h5-16,25,27,32H,1-4H3
InChIKeyYSQHTEJAPGHIQG-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.92
Rot. Bonds5

About 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one

4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one (PubChem CID 2856880) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
PubChem CID2856880
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC Name4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C1C(c1ccccc1Cl)c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C29H27ClN4O2/c1-17-9-13-21(14-10-17)33-28(35)25(19(3)31-33)27(23-7-5-6-8-24(23)30)26-20(4)32-34(29(26)36)22-15-11-18(2)12-16-22/h5-16,25,27,32H,1-4H3
InChIKeyYSQHTEJAPGHIQG-UHFFFAOYSA-N
XLogP5.92
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one (CID 2856880) is 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc(C)cc2)C(=O)C1C(c1ccccc1Cl)c1c(C)[nH]n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one?
The InChIKey is YSQHTEJAPGHIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c1-17-9-13-21(14-10-17)33-28(35)25(19(3)31-33)27(23-7-5-6-8-24(23)30)26-20(4)32-34(29(26)36)22-15-11-18(2)12-16-22/h5-16,25,27,32H,1-4H3.
What are the key properties of 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one?
4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 499.01 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 2856880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).