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

C30H19F3N4O3 — CID 68870740

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

1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870740) has the molecular formula C30H19F3N4O3 and a molecular weight of 540.50 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 68870740
• Molecular Formula: C30H19F3N4O3
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.14
• IUPAC Name: 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: N#Cc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1
• InChI: InChI=1S/C30H19F3N4O3/c31-30(32,33)28-24(29(38)39)17-35-37(28)27-7-3-5-25(36-27)23-4-1-2-6-26(23)40-18-20-10-14-22(15-11-20)21-12-8-19(16-34)9-13-21/h1-15,17H,18H2,(H,38,39)
• InChIKey: LXYJXSXISRHKFQ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 101.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870740) is 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is N#Cc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1.

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

The InChIKey is LXYJXSXISRHKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N4O3/c31-30(32,33)28-24(29(38)39)17-35-37(28)27-7-3-5-25(36-27)23-4-1-2-6-26(23)40-18-20-10-14-22(15-11-20)21-12-8-19(16-34)9-13-21/h1-15,17H,18H2,(H,38,39).

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

1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 540.50 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).