N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide

C31H27FN4O4 — CID 70912997

About N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide (PubChem CID 70912997) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide
• PubChem CID: 70912997
• Molecular Formula: C31H27FN4O4
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide
• SMILES: COc1ccc2c(Cc3ccc(NC(=O)c4c(C)n(CC(C)=O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C31H27FN4O4/c1-19(37)18-35-20(2)29(31(39)36(35)24-7-5-4-6-8-24)30(38)34-23-10-9-22(27(32)16-23)15-21-13-14-33-28-17-25(40-3)11-12-26(21)28/h4-14,16-17H,15,18H2,1-3H3,(H,34,38)
• InChIKey: QTDUADWWUJZPEY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide (CID 70912997) is N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide is COc1ccc2c(Cc3ccc(NC(=O)c4c(C)n(CC(C)=O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.

What is the InChIKey of N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide?

The InChIKey is QTDUADWWUJZPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4/c1-19(37)18-35-20(2)29(31(39)36(35)24-7-5-4-6-8-24)30(38)34-23-10-9-22(27(32)16-23)15-21-13-14-33-28-17-25(40-3)11-12-26(21)28/h4-14,16-17H,15,18H2,1-3H3,(H,34,38).

What are the key properties of N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide?

N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 70912997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).