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

C12H13F3N2O3 — CID 917522

IUPAC[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCCC1=NN(C(=O)c2ccoc2C)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3/c1-3-8-6-11(19,12(13,14)15)17(16-8)10(18)9-4-5-20-7(9)2/h4-5,19H,3,6H2,1-2H3/t11-/m1/s1
InChIKeyLCKOEVBPKMYNPN-LLVKDONJSA-N
MW290.24 g/mol
LogP2.45
Rot. Bonds2

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

[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 917522) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID917522
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCCC1=NN(C(=O)c2ccoc2C)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3/c1-3-8-6-11(19,12(13,14)15)17(16-8)10(18)9-4-5-20-7(9)2/h4-5,19H,3,6H2,1-2H3/t11-/m1/s1
InChIKeyLCKOEVBPKMYNPN-LLVKDONJSA-N
XLogP2.45
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone (CID 917522) is [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone is CCC1=NN(C(=O)c2ccoc2C)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is LCKOEVBPKMYNPN-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-3-8-6-11(19,12(13,14)15)17(16-8)10(18)9-4-5-20-7(9)2/h4-5,19H,3,6H2,1-2H3/t11-/m1/s1.
What are the key properties of [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone?
[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 290.24 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 917522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).