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

C27H21Cl2N5O4 — CID 19578633

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

2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 19578633) has the molecular formula C27H21Cl2N5O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 19578633
• Molecular Formula: C27H21Cl2N5O4
• Molecular Weight: 550.40 g/mol
• Exact Mass: 549.10
• IUPAC Name: 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C27H21Cl2N5O4/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(14-17)34(37)38)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,25,30-31H,1-2H3
• InChIKey: LGJIWVNGCYBOIC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 118.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 19578633) is 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O.

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

The InChIKey is LGJIWVNGCYBOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O4/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(14-17)34(37)38)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,25,30-31H,1-2H3.

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

2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 550.40 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 19578633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).