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

C31H22F3N3O6 — CID 68868911

IUPAC1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2ccc(C(=O)O)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H22F3N3O6/c1-42-26-15-20(18-9-11-19(12-10-18)29(38)39)13-14-21(26)17-43-25-7-3-2-5-22(25)24-6-4-8-27(36-24)37-28(31(32,33)34)23(16-35-37)30(40)41/h2-16H,17H2,1H3,(H,38,39)(H,40,41)
InChIKeySOCGIVUFDICBQE-UHFFFAOYSA-N
MW589.53 g/mol
LogP6.60
Rot. Bonds9

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

1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68868911) has the molecular formula C31H22F3N3O6 and a molecular weight of 589.53 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68868911
Molecular FormulaC31H22F3N3O6
Molecular Weight589.53 g/mol
Exact Mass589.15
IUPAC Name1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2ccc(C(=O)O)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H22F3N3O6/c1-42-26-15-20(18-9-11-19(12-10-18)29(38)39)13-14-21(26)17-43-25-7-3-2-5-22(25)24-6-4-8-27(36-24)37-28(31(32,33)34)23(16-35-37)30(40)41/h2-16H,17H2,1H3,(H,38,39)(H,40,41)
InChIKeySOCGIVUFDICBQE-UHFFFAOYSA-N
XLogP6.60
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
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
2-[5-[(2-Methoxy-4-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90204780
2-[5-[[4-Fluoro-3-[(4-fluorophenyl)methoxy]phenyl] methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205293
2-[5-[[4-Fluoro-2-[(4-fluorophenyl)methoxy]phenyl] methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205403
2-[5-[[4-Fluoro-2-(1-phenylethoxy)phenyl]methoxy] pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90211105

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68868911) is 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1cc(-c2ccc(C(=O)O)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is SOCGIVUFDICBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O6/c1-42-26-15-20(18-9-11-19(12-10-18)29(38)39)13-14-21(26)17-43-25-7-3-2-5-22(25)24-6-4-8-27(36-24)37-28(31(32,33)34)23(16-35-37)30(40)41/h2-16H,17H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 589.53 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-carboxyphenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68868911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).