1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide

C30H26ClFN4O5 — CID 66619500

About 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide (PubChem CID 66619500) has the molecular formula C30H26ClFN4O5 and a molecular weight of 577.01 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 66619500
• Molecular Formula: C30H26ClFN4O5
• Molecular Weight: 577.01 g/mol
• Exact Mass: 576.16
• IUPAC Name: 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5cccc(Cl)c5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C30H26ClFN4O5/c1-17(37)16-35-18(2)28(30(39)36(35)21-6-4-5-19(31)13-21)29(38)34-20-7-10-27(24(32)14-20)41-26-11-12-33-25-15-22(40-3)8-9-23(25)26/h4-15,17,37H,16H2,1-3H3,(H,34,38)
• InChIKey: TUUULFZRCAPYRR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.01
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide (CID 66619500) is 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide.

What is the SMILES notation for 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide?

The canonical SMILES for 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5cccc(Cl)c5)c4=O)cc3F)ccnc2c1.

What is the InChIKey of 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide?

The InChIKey is TUUULFZRCAPYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O5/c1-17(37)16-35-18(2)28(30(39)36(35)21-6-4-5-19(31)13-21)29(38)34-20-7-10-27(24(32)14-20)41-26-11-12-33-25-15-22(40-3)8-9-23(25)26/h4-15,17,37H,16H2,1-3H3,(H,34,38).

What are the key properties of 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide?

1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide has a molecular weight of 577.01 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 66619500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).