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

C31H21F3N4O3 — CID 68870109

IUPAC1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H21F3N4O3/c1-19-15-22(21-11-9-20(16-35)10-12-21)13-14-23(19)18-41-27-7-3-2-5-24(27)26-6-4-8-28(37-26)38-29(31(32,33)34)25(17-36-38)30(39)40/h2-15,17H,18H2,1H3,(H,39,40)
InChIKeyOITCWKPXUBWSMU-UHFFFAOYSA-N
MW554.53 g/mol
LogP7.08
Rot. Bonds7

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

1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870109) has the molecular formula C31H21F3N4O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68870109
Molecular FormulaC31H21F3N4O3
Molecular Weight554.53 g/mol
Exact Mass554.16
IUPAC Name1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H21F3N4O3/c1-19-15-22(21-11-9-20(16-35)10-12-21)13-14-23(19)18-41-27-7-3-2-5-24(27)26-6-4-8-28(37-26)38-29(31(32,33)34)25(17-36-38)30(39)40/h2-15,17H,18H2,1H3,(H,39,40)
InChIKeyOITCWKPXUBWSMU-UHFFFAOYSA-N
XLogP7.08
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]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
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 5-3
CID 118628059
US10550102, Example 5-8
CID 130199886
US10550102, Example 5-2
CID 130199916
2-[5-[(4-Cyano-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 86725619
2-[5-[(4-Cyano-2-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205651

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870109) is 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OITCWKPXUBWSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N4O3/c1-19-15-22(21-11-9-20(16-35)10-12-21)13-14-23(19)18-41-27-7-3-2-5-24(27)26-6-4-8-28(37-26)38-29(31(32,33)34)25(17-36-38)30(39)40/h2-15,17H,18H2,1H3,(H,39,40).
What are the key properties of 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 554.53 g/mol, XLogP of 7.08, 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)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).