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

C33H28F3N3O3 — CID 68868929

IUPAC1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C33H28F3N3O3/c1-32(2,3)24-17-15-23(16-18-24)22-13-11-21(12-14-22)20-42-28-9-5-4-7-25(28)27-8-6-10-29(38-27)39-30(33(34,35)36)26(19-37-39)31(40)41/h4-19H,20H2,1-3H3,(H,40,41)
InChIKeyFLXZMCCEIAJJDA-UHFFFAOYSA-N
MW571.60 g/mol
LogP8.19
Rot. Bonds7

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

1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68868929) has the molecular formula C33H28F3N3O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68868929
Molecular FormulaC33H28F3N3O3
Molecular Weight571.60 g/mol
Exact Mass571.21
IUPAC Name1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C33H28F3N3O3/c1-32(2,3)24-17-15-23(16-18-24)22-13-11-21(12-14-22)20-42-28-9-5-4-7-25(28)27-8-6-10-29(38-27)39-30(33(34,35)36)26(19-37-39)31(40)41/h4-19H,20H2,1-3H3,(H,40,41)
InChIKeyFLXZMCCEIAJJDA-UHFFFAOYSA-N
XLogP8.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[2-[[4-(4-tert-butylphenyl)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-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68868929) is 1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(C)(C)c1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1.
What is the InChIKey of 1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FLXZMCCEIAJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O3/c1-32(2,3)24-17-15-23(16-18-24)22-13-11-21(12-14-22)20-42-28-9-5-4-7-25(28)27-8-6-10-29(38-27)39-30(33(34,35)36)26(19-37-39)31(40)41/h4-19H,20H2,1-3H3,(H,40,41).
What are the key properties of 1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 571.60 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-tert-butylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68868929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).