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

C31H31N5O4 — CID 98117691

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

(4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 98117691) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is (4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
• PubChem CID: 98117691
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: (4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
• SMILES: CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O
• InChI: InChI=1S/C31H31N5O4/c1-17-7-11-25(15-19(17)3)34-30(37)27(21(5)32-34)29(23-9-13-24(14-10-23)36(39)40)28-22(6)33-35(31(28)38)26-12-8-18(2)20(4)16-26/h7-16,27,29,33H,1-6H3/t27-,29+/m0/s1
• InChIKey: UQVKEFGLRVOVEG-LMSSTIIKSA-N
• XLogP: 5.79
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one (CID 98117691) is (4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one.

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

The canonical SMILES for (4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O.

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

The InChIKey is UQVKEFGLRVOVEG-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-17-7-11-25(15-19(17)3)34-30(37)27(21(5)32-34)29(23-9-13-24(14-10-23)36(39)40)28-22(6)33-35(31(28)38)26-12-8-18(2)20(4)16-26/h7-16,27,29,33H,1-6H3/t27-,29+/m0/s1.

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

(4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 537.62 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 98117691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).