furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C16H13F3N2O3 — CID 3147093

IUPACfuran-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCc1ccc(C2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H13F3N2O3/c1-10-4-6-11(7-5-10)12-9-15(23,16(17,18)19)21(20-12)14(22)13-3-2-8-24-13/h2-8,23H,9H2,1H3
InChIKeyLJIJJRAELWCZJM-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.09
Rot. Bonds2

About furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3147093) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3147093
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namefuran-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCc1ccc(C2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H13F3N2O3/c1-10-4-6-11(7-5-10)12-9-15(23,16(17,18)19)21(20-12)14(22)13-3-2-8-24-13/h2-8,23H,9H2,1H3
InChIKeyLJIJJRAELWCZJM-UHFFFAOYSA-N
XLogP3.09
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3147093) is furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is Cc1ccc(C2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is LJIJJRAELWCZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-10-4-6-11(7-5-10)12-9-15(23,16(17,18)19)21(20-12)14(22)13-3-2-8-24-13/h2-8,23H,9H2,1H3.
What are the key properties of furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 338.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3147093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).