1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid

C16H9F3IN3O2 — CID 140763025

IUPAC1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccnc2)n(-c2ccc(I)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H9F3IN3O2/c17-16(18,19)11-6-10(3-4-12(11)20)23-14(7-13(22-23)15(24)25)9-2-1-5-21-8-9/h1-8H,(H,24,25)
InChIKeyOFGKGSVTZHEFOE-UHFFFAOYSA-N
MW459.17 g/mol
LogP4.26
Rot. Bonds3

About 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid

1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid (PubChem CID 140763025) has the molecular formula C16H9F3IN3O2 and a molecular weight of 459.17 g/mol. Its IUPAC name is 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid
PubChem CID140763025
Molecular FormulaC16H9F3IN3O2
Molecular Weight459.17 g/mol
Exact Mass458.97
IUPAC Name1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccnc2)n(-c2ccc(I)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H9F3IN3O2/c17-16(18,19)11-6-10(3-4-12(11)20)23-14(7-13(22-23)15(24)25)9-2-1-5-21-8-9/h1-8H,(H,24,25)
InChIKeyOFGKGSVTZHEFOE-UHFFFAOYSA-N
XLogP4.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.17
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid (CID 140763025) is 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cccnc2)n(-c2ccc(I)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid?
The InChIKey is OFGKGSVTZHEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3IN3O2/c17-16(18,19)11-6-10(3-4-12(11)20)23-14(7-13(22-23)15(24)25)9-2-1-5-21-8-9/h1-8H,(H,24,25).
What are the key properties of 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid?
1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid has a molecular weight of 459.17 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 140763025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).