4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C30H29N5O5 — CID 4107875

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 4107875) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 4107875
• Molecular Formula: C30H29N5O5
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.22
• IUPAC Name: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: COc1ccc([N+](=O)[O-])cc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C30H29N5O5/c1-19-26(29(36)33(31(19)3)21-12-8-6-9-13-21)28(24-18-23(35(38)39)16-17-25(24)40-5)27-20(2)32(4)34(30(27)37)22-14-10-7-11-15-22/h6-18,28H,1-5H3
• InChIKey: NBDDQAOODWZPAD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 106.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 4107875) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1ccc([N+](=O)[O-])cc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is NBDDQAOODWZPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-19-26(29(36)33(31(19)3)21-12-8-6-9-13-21)28(24-18-23(35(38)39)16-17-25(24)40-5)27-20(2)32(4)34(30(27)37)22-14-10-7-11-15-22/h6-18,28H,1-5H3.

What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 539.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4107875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).