2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid

C16H11F3N2O4 — CID 11163978

IUPAC2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)c(C(=O)O)c1
InChIInChI=1S/C16H11F3N2O4/c1-24-9-4-5-11(10(7-9)15(22)23)21-12(13-3-2-6-25-13)8-14(20-21)16(17,18)19/h2-8H,1H3,(H,22,23)
InChIKeyRMEGFZCTSNLJST-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.86
Rot. Bonds4

About 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid

2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid (PubChem CID 11163978) has the molecular formula C16H11F3N2O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid
PubChem CID11163978
Molecular FormulaC16H11F3N2O4
Molecular Weight352.27 g/mol
Exact Mass352.07
IUPAC Name2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)c(C(=O)O)c1
InChIInChI=1S/C16H11F3N2O4/c1-24-9-4-5-11(10(7-9)15(22)23)21-12(13-3-2-6-25-13)8-14(20-21)16(17,18)19/h2-8H,1H3,(H,22,23)
InChIKeyRMEGFZCTSNLJST-UHFFFAOYSA-N
XLogP3.86
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid?
The IUPAC name of 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid (CID 11163978) is 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)c(C(=O)O)c1.
What is the InChIKey of 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid?
The InChIKey is RMEGFZCTSNLJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4/c1-24-9-4-5-11(10(7-9)15(22)23)21-12(13-3-2-6-25-13)8-14(20-21)16(17,18)19/h2-8H,1H3,(H,22,23).
What are the key properties of 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid?
2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid has a molecular weight of 352.27 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 11163978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).