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

C31H22F3N3O5 — CID 68870763

IUPAC1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H22F3N3O5/c1-18-15-21(19-9-11-20(12-10-19)29(38)39)13-14-22(18)17-42-26-7-3-2-5-23(26)25-6-4-8-27(36-25)37-28(31(32,33)34)24(16-35-37)30(40)41/h2-16H,17H2,1H3,(H,38,39)(H,40,41)
InChIKeyOPVBFDYXRFNLQM-UHFFFAOYSA-N
MW573.53 g/mol
LogP6.90
Rot. Bonds8

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

1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870763) has the molecular formula C31H22F3N3O5 and a molecular weight of 573.53 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68870763
Molecular FormulaC31H22F3N3O5
Molecular Weight573.53 g/mol
Exact Mass573.15
IUPAC Name1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H22F3N3O5/c1-18-15-21(19-9-11-20(12-10-19)29(38)39)13-14-22(18)17-42-26-7-3-2-5-23(26)25-6-4-8-27(36-25)37-28(31(32,33)34)24(16-35-37)30(40)41/h2-16H,17H2,1H3,(H,38,39)(H,40,41)
InChIKeyOPVBFDYXRFNLQM-UHFFFAOYSA-N
XLogP6.90
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.53
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870763) is 1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(-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-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OPVBFDYXRFNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O5/c1-18-15-21(19-9-11-20(12-10-19)29(38)39)13-14-22(18)17-42-26-7-3-2-5-23(26)25-6-4-8-27(36-25)37-28(31(32,33)34)24(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-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 573.53 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-carboxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).