1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C31H31N5O4 — CID 160606209

About 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 160606209) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 160606209
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
• InChI: InChI=1S/C31H31N5O4/c1-20-28(30(38)36(21-9-7-6-8-10-21)35(20)19-31(2,3)4)29(37)34-27-14-12-23(18-33-27)40-26-15-16-32-25-17-22(39-5)11-13-24(25)26/h6-18H,19H2,1-5H3,(H,33,34,37)
• InChIKey: REXAPLGOFDNYQE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 160606209) is 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)C)n(-c5ccccc5)c4=O)nc3)ccnc2c1.

What is the InChIKey of 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is REXAPLGOFDNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-20-28(30(38)36(21-9-7-6-8-10-21)35(20)19-31(2,3)4)29(37)34-27-14-12-23(18-33-27)40-26-15-16-32-25-17-22(39-5)11-13-24(25)26/h6-18H,19H2,1-5H3,(H,33,34,37).

What are the key properties of 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?

1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 160606209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).