1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C30H28FN5O5 — CID 11962977

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

1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 11962977) has the molecular formula C30H28FN5O5 and a molecular weight of 557.58 g/mol. Its IUPAC name is 1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 11962977
• Molecular Formula: C30H28FN5O5
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.21
• IUPAC Name: 1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C30H28FN5O5/c1-18-28(30(39)36(20-6-4-3-5-7-20)35(18)17-21(37)16-32)29(38)34-19-8-11-27(24(31)14-19)41-26-12-13-33-25-15-22(40-2)9-10-23(25)26/h3-15,21,37H,16-17,32H2,1-2H3,(H,34,38)
• InChIKey: NXVHOYBQFPQTBF-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 133.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 11962977) is 1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

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

The canonical SMILES for 1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.

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

The InChIKey is NXVHOYBQFPQTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O5/c1-18-28(30(39)36(20-6-4-3-5-7-20)35(18)17-21(37)16-32)29(38)34-19-8-11-27(24(31)14-19)41-26-12-13-33-25-15-22(40-2)9-10-23(25)26/h3-15,21,37H,16-17,32H2,1-2H3,(H,34,38).

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

1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 557.58 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-2-hydroxypropyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 11962977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).