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

C15H9F3N2O3 — CID 11415997

IUPAC2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccco1
InChIInChI=1S/C15H9F3N2O3/c16-15(17,18)13-8-11(12-6-3-7-23-12)20(19-13)10-5-2-1-4-9(10)14(21)22/h1-8H,(H,21,22)
InChIKeyCRPLFPBIJCDHAE-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.85
Rot. Bonds3

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

2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 11415997) has the molecular formula C15H9F3N2O3 and a molecular weight of 322.24 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID11415997
Molecular FormulaC15H9F3N2O3
Molecular Weight322.24 g/mol
Exact Mass322.06
IUPAC Name2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccco1
InChIInChI=1S/C15H9F3N2O3/c16-15(17,18)13-8-11(12-6-3-7-23-12)20(19-13)10-5-2-1-4-9(10)14(21)22/h1-8H,(H,21,22)
InChIKeyCRPLFPBIJCDHAE-UHFFFAOYSA-N
XLogP3.85
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 11415997) is 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccco1.
What is the InChIKey of 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is CRPLFPBIJCDHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3/c16-15(17,18)13-8-11(12-6-3-7-23-12)20(19-13)10-5-2-1-4-9(10)14(21)22/h1-8H,(H,21,22).
What are the key properties of 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 322.24 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 11415997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).