2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid

C17H11F4N3O2 — CID 166732137

IUPAC2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C17H11F4N3O2/c18-13-7-11(6-12(9-13)17(19,20)21)5-10-1-3-22-15(8-10)24-14(16(25)26)2-4-23-24/h1-4,6-9H,5H2,(H,25,26)
InChIKeyLGHRMEQEXHLPLC-UHFFFAOYSA-N
MW365.29 g/mol
LogP3.71
Rot. Bonds4

About 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid

2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 166732137) has the molecular formula C17H11F4N3O2 and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID166732137
Molecular FormulaC17H11F4N3O2
Molecular Weight365.29 g/mol
Exact Mass365.08
IUPAC Name2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C17H11F4N3O2/c18-13-7-11(6-12(9-13)17(19,20)21)5-10-1-3-22-15(8-10)24-14(16(25)26)2-4-23-24/h1-4,6-9H,5H2,(H,25,26)
InChIKeyLGHRMEQEXHLPLC-UHFFFAOYSA-N
XLogP3.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 166732137) is 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid is O=C(O)c1ccnn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is LGHRMEQEXHLPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O2/c18-13-7-11(6-12(9-13)17(19,20)21)5-10-1-3-22-15(8-10)24-14(16(25)26)2-4-23-24/h1-4,6-9H,5H2,(H,25,26).
What are the key properties of 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 365.29 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 166732137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).