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

C16H13FN2O4 — CID 70130437

IUPAC2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid
SMILESCOc1ccc(-n2nc(CF)cc2-c2ccco2)c(C(=O)O)c1
InChIInChI=1S/C16H13FN2O4/c1-22-11-4-5-13(12(8-11)16(20)21)19-14(7-10(9-17)18-19)15-3-2-6-23-15/h2-8H,9H2,1H3,(H,20,21)
InChIKeyZEFUNSRHGRXNMA-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.31
Rot. Bonds5

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

2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid (PubChem CID 70130437) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid
PubChem CID70130437
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid
SMILESCOc1ccc(-n2nc(CF)cc2-c2ccco2)c(C(=O)O)c1
InChIInChI=1S/C16H13FN2O4/c1-22-11-4-5-13(12(8-11)16(20)21)19-14(7-10(9-17)18-19)15-3-2-6-23-15/h2-8H,9H2,1H3,(H,20,21)
InChIKeyZEFUNSRHGRXNMA-UHFFFAOYSA-N
XLogP3.31
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid?
The IUPAC name of 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid (CID 70130437) is 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid is COc1ccc(-n2nc(CF)cc2-c2ccco2)c(C(=O)O)c1.
What is the InChIKey of 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid?
The InChIKey is ZEFUNSRHGRXNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-22-11-4-5-13(12(8-11)16(20)21)19-14(7-10(9-17)18-19)15-3-2-6-23-15/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid?
2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid has a molecular weight of 316.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)-5-(furan-2-yl)pyrazol-1-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 70130437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).