5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C31H27N3O4 — CID 71570465

About 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 71570465) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 71570465
• Molecular Formula: C31H27N3O4
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.20
• IUPAC Name: 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C)n3)cc2)cc1
• InChI: InChI=1S/C31H27N3O4/c1-21-10-16-25(17-11-21)37-19-23-12-14-24(15-13-23)20-38-29-8-4-3-6-26(29)28-7-5-9-30(33-28)34-22(2)27(18-32-34)31(35)36/h3-18H,19-20H2,1-2H3,(H,35,36)
• InChIKey: BSFGJALGPVZJFZ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 71570465) is 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C)n3)cc2)cc1.

What is the InChIKey of 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is BSFGJALGPVZJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-21-10-16-25(17-11-21)37-19-23-12-14-24(15-13-23)20-38-29-8-4-3-6-26(29)28-7-5-9-30(33-28)34-22(2)27(18-32-34)31(35)36/h3-18H,19-20H2,1-2H3,(H,35,36).

What are the key properties of 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 71570465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).