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

C17H15F3N2O3 — CID 3147094

IUPAC[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C2=NN(C(=O)c3ccc(C)o3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H15F3N2O3/c1-10-3-6-12(7-4-10)13-9-16(24,17(18,19)20)22(21-13)15(23)14-8-5-11(2)25-14/h3-8,24H,9H2,1-2H3
InChIKeyMOFWPKAPGJDCAN-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.40
Rot. Bonds2

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

[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 3147094) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID3147094
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C2=NN(C(=O)c3ccc(C)o3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H15F3N2O3/c1-10-3-6-12(7-4-10)13-9-16(24,17(18,19)20)22(21-13)15(23)14-8-5-11(2)25-14/h3-8,24H,9H2,1-2H3
InChIKeyMOFWPKAPGJDCAN-UHFFFAOYSA-N
XLogP3.40
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (CID 3147094) is [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C2=NN(C(=O)c3ccc(C)o3)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is MOFWPKAPGJDCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-10-3-6-12(7-4-10)13-9-16(24,17(18,19)20)22(21-13)15(23)14-8-5-11(2)25-14/h3-8,24H,9H2,1-2H3.
What are the key properties of [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 352.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 3147094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).