5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

C11H7ClF3N3O2 — CID 71258783

IUPAC5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC(F)(F)F)c1-c1ncccc1Cl
InChIInChI=1S/C11H7ClF3N3O2/c12-7-2-1-3-16-8(7)9-6(10(19)20)4-17-18(9)5-11(13,14)15/h1-4H,5H2,(H,19,20)
InChIKeyWLGNDWMVQCXBSB-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.86
Rot. Bonds3

About 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 71258783) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID71258783
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Name5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC(F)(F)F)c1-c1ncccc1Cl
InChIInChI=1S/C11H7ClF3N3O2/c12-7-2-1-3-16-8(7)9-6(10(19)20)4-17-18(9)5-11(13,14)15/h1-4H,5H2,(H,19,20)
InChIKeyWLGNDWMVQCXBSB-UHFFFAOYSA-N
XLogP2.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 71258783) is 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC(F)(F)F)c1-c1ncccc1Cl.
What is the InChIKey of 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is WLGNDWMVQCXBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c12-7-2-1-3-16-8(7)9-6(10(19)20)4-17-18(9)5-11(13,14)15/h1-4H,5H2,(H,19,20).
What are the key properties of 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 305.64 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 71258783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).