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

C29H20F3N3O3 — CID 68869368

IUPAC1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccccc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C29H20F3N3O3/c30-29(31,32)27-23(28(36)37)17-33-35(27)26-12-6-10-24(34-26)22-9-4-5-11-25(22)38-18-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-17H,18H2,(H,36,37)
InChIKeySKFRGVORBFORAO-UHFFFAOYSA-N
MW515.49 g/mol
LogP6.90
Rot. Bonds7

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

1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68869368) has the molecular formula C29H20F3N3O3 and a molecular weight of 515.49 g/mol. Its IUPAC name is 1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68869368
Molecular FormulaC29H20F3N3O3
Molecular Weight515.49 g/mol
Exact Mass515.15
IUPAC Name1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccccc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C29H20F3N3O3/c30-29(31,32)27-23(28(36)37)17-33-35(27)26-12-6-10-24(34-26)22-9-4-5-11-25(22)38-18-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-17H,18H2,(H,36,37)
InChIKeySKFRGVORBFORAO-UHFFFAOYSA-N
XLogP6.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68869368) is 1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccccc4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is SKFRGVORBFORAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3O3/c30-29(31,32)27-23(28(36)37)17-33-35(27)26-12-6-10-24(34-26)22-9-4-5-11-25(22)38-18-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-17H,18H2,(H,36,37).
What are the key properties of 1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[(4-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 515.49 g/mol, XLogP of 6.90, 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-phenylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68869368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).