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

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Related Compounds

1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626235
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 118626261
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626282
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626306
US10550102, Example 3a
CID 118628067
1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
2-(5-(3-methoxy-4-methylphenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901619
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclopenten-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626310
US10550102, Example 5-8
CID 130199886
US10550102, Example 5-2
CID 130199916
2-[5-[(4-Ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 86725578

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).