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

C31H31ClN4O2 — CID 27042948

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

(4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 27042948) has the molecular formula C31H31ClN4O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
• PubChem CID: 27042948
• Molecular Formula: C31H31ClN4O2
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.21
• IUPAC Name: (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
• SMILES: CC1=NN(c2ccc(C)cc2C)C(=O)[C@H]1C(c1ccccc1Cl)[C@@H]1C(=O)N(c2ccc(C)cc2C)N=C1C
• InChI: InChI=1S/C31H31ClN4O2/c1-17-11-13-25(19(3)15-17)35-30(37)27(21(5)33-35)29(23-9-7-8-10-24(23)32)28-22(6)34-36(31(28)38)26-14-12-18(2)16-20(26)4/h7-16,27-29H,1-6H3/t27-,28-/m1/s1
• InChIKey: CKGVYFJWVYPNMR-VSGBNLITSA-N
• XLogP: 6.74
• TPSA: 65.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one?

The IUPAC name of (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one (CID 27042948) is (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one.

What is the SMILES notation for (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one?

The canonical SMILES for (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(C)cc2C)C(=O)[C@H]1C(c1ccccc1Cl)[C@@H]1C(=O)N(c2ccc(C)cc2C)N=C1C.

What is the InChIKey of (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one?

The InChIKey is CKGVYFJWVYPNMR-VSGBNLITSA-N. The full InChI is InChI=1S/C31H31ClN4O2/c1-17-11-13-25(19(3)15-17)35-30(37)27(21(5)33-35)29(23-9-7-8-10-24(23)32)28-22(6)34-36(31(28)38)26-14-12-18(2)16-20(26)4/h7-16,27-29H,1-6H3/t27-,28-/m1/s1.

What are the key properties of (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one?

(4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 527.07 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 27042948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).