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

C31H24F3N3O4 — CID 68868802

IUPAC1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)c(C)c1
InChIInChI=1S/C31H24F3N3O4/c1-19-16-22(40-2)14-15-23(19)21-12-10-20(11-13-21)18-41-27-8-4-3-6-24(27)26-7-5-9-28(36-26)37-29(31(32,33)34)25(17-35-37)30(38)39/h3-17H,18H2,1-2H3,(H,38,39)
InChIKeyOSLRBSNHDHEYNP-UHFFFAOYSA-N
MW559.54 g/mol
LogP7.21
Rot. Bonds8

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

1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68868802) has the molecular formula C31H24F3N3O4 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68868802
Molecular FormulaC31H24F3N3O4
Molecular Weight559.54 g/mol
Exact Mass559.17
IUPAC Name1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)c(C)c1
InChIInChI=1S/C31H24F3N3O4/c1-19-16-22(40-2)14-15-23(19)21-12-10-20(11-13-21)18-41-27-8-4-3-6-24(27)26-7-5-9-28(36-26)37-29(31(32,33)34)25(17-35-37)30(38)39/h3-17H,18H2,1-2H3,(H,38,39)
InChIKeyOSLRBSNHDHEYNP-UHFFFAOYSA-N
XLogP7.21
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68868802) is 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)c(C)c1.
What is the InChIKey of 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OSLRBSNHDHEYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O4/c1-19-16-22(40-2)14-15-23(19)21-12-10-20(11-13-21)18-41-27-8-4-3-6-24(27)26-7-5-9-28(36-26)37-29(31(32,33)34)25(17-35-37)30(38)39/h3-17H,18H2,1-2H3,(H,38,39).
What are the key properties of 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 559.54 g/mol, XLogP of 7.21, 8 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-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68868802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).