1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C16H8F5N3O2 — CID 42623905

IUPAC1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccc(F)c(F)c3)n2)c1C(F)(F)F
InChIInChI=1S/C16H8F5N3O2/c17-10-5-4-8(6-11(10)18)12-2-1-3-13(23-12)24-14(16(19,20)21)9(7-22-24)15(25)26/h1-7H,(H,25,26)
InChIKeyLGAOFVQWCUMUSE-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.93
Rot. Bonds3

About 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 42623905) has the molecular formula C16H8F5N3O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID42623905
Molecular FormulaC16H8F5N3O2
Molecular Weight369.25 g/mol
Exact Mass369.05
IUPAC Name1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccc(F)c(F)c3)n2)c1C(F)(F)F
InChIInChI=1S/C16H8F5N3O2/c17-10-5-4-8(6-11(10)18)12-2-1-3-13(23-12)24-14(16(19,20)21)9(7-22-24)15(25)26/h1-7H,(H,25,26)
InChIKeyLGAOFVQWCUMUSE-UHFFFAOYSA-N
XLogP3.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 42623905) is 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccc(F)c(F)c3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is LGAOFVQWCUMUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F5N3O2/c17-10-5-4-8(6-11(10)18)12-2-1-3-13(23-12)24-14(16(19,20)21)9(7-22-24)15(25)26/h1-7H,(H,25,26).
What are the key properties of 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 369.25 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-difluorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 42623905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).