N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide

C30H25FN4O5 — CID 143321202

About N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide

N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide (PubChem CID 143321202) has the molecular formula C30H25FN4O5 and a molecular weight of 540.55 g/mol. Its IUPAC name is N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide
• PubChem CID: 143321202
• Molecular Formula: C30H25FN4O5
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide
• SMILES: CC(=O)Cn1c(C)c(C(=O)Nc2ccc(Cc3ccnc4cc(O)c(O)cc34)c(F)c2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H25FN4O5/c1-17(36)16-34-18(2)28(30(40)35(34)22-6-4-3-5-7-22)29(39)33-21-9-8-20(24(31)13-21)12-19-10-11-32-25-15-27(38)26(37)14-23(19)25/h3-11,13-15,37-38H,12,16H2,1-2H3,(H,33,39)
• InChIKey: VGTUKDOPGNXXSB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 126.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide (CID 143321202) is N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide is CC(=O)Cn1c(C)c(C(=O)Nc2ccc(Cc3ccnc4cc(O)c(O)cc34)c(F)c2)c(=O)n1-c1ccccc1.

What is the InChIKey of N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide?

The InChIKey is VGTUKDOPGNXXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O5/c1-17(36)16-34-18(2)28(30(40)35(34)22-6-4-3-5-7-22)29(39)33-21-9-8-20(24(31)13-21)12-19-10-11-32-25-15-27(38)26(37)14-23(19)25/h3-11,13-15,37-38H,12,16H2,1-2H3,(H,33,39).

What are the key properties of N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide?

N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide has a molecular weight of 540.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6,7-dihydroxyquinolin-4-yl)methyl]-3-fluorophenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 143321202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).