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1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid

C18H13F4N3O2 — CID 156852723

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C18H13F4N3O2/c1-10-4-15(17(26)27)24-25(10)16-8-11(2-3-23-16)5-12-6-13(18(20,21)22)9-14(19)7-12/h2-4,6-9H,5H2,1H3,(H,26,27)
InChIKeyFFYKOLLGTDTYTH-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.02
Rot. Bonds4

About 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 156852723) has the molecular formula C18H13F4N3O2 and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID156852723
Molecular FormulaC18H13F4N3O2
Molecular Weight379.31 g/mol
Exact Mass379.09
IUPAC Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C18H13F4N3O2/c1-10-4-15(17(26)27)24-25(10)16-8-11(2-3-23-16)5-12-6-13(18(20,21)22)9-14(19)7-12/h2-4,6-9H,5H2,1H3,(H,26,27)
InChIKeyFFYKOLLGTDTYTH-UHFFFAOYSA-N
XLogP4.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid (CID 156852723) is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is FFYKOLLGTDTYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2/c1-10-4-15(17(26)27)24-25(10)16-8-11(2-3-23-16)5-12-6-13(18(20,21)22)9-14(19)7-12/h2-4,6-9H,5H2,1H3,(H,26,27).
What are the key properties of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid?
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 379.31 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 156852723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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