1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C11H4ClF6N3O2 — CID 50990493

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C11H4ClF6N3O2/c12-6-1-4(10(13,14)15)2-19-8(6)21-7(11(16,17)18)5(3-20-21)9(22)23/h1-3H,(H,22,23)
InChIKeyVGWOABJDCVHEQG-UHFFFAOYSA-N
MW359.61 g/mol
LogP3.66
Rot. Bonds2

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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 50990493) has the molecular formula C11H4ClF6N3O2 and a molecular weight of 359.61 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID50990493
Molecular FormulaC11H4ClF6N3O2
Molecular Weight359.61 g/mol
Exact Mass358.99
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C11H4ClF6N3O2/c12-6-1-4(10(13,14)15)2-19-8(6)21-7(11(16,17)18)5(3-20-21)9(22)23/h1-3H,(H,22,23)
InChIKeyVGWOABJDCVHEQG-UHFFFAOYSA-N
XLogP3.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 50990493) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1C(F)(F)F.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is VGWOABJDCVHEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF6N3O2/c12-6-1-4(10(13,14)15)2-19-8(6)21-7(11(16,17)18)5(3-20-21)9(22)23/h1-3H,(H,22,23).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 359.61 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 50990493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).