[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone

C17H13F5N2O3 — CID 126008383

IUPAC[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)F)o1
InChIInChI=1S/C17H13F5N2O3/c1-10-7-8-13(27-10)14(25)24-15(26,16(18,19)17(20,21)22)9-12(23-24)11-5-3-2-4-6-11/h2-8,26H,9H2,1H3/t15-/m1/s1
InChIKeyKGSXRTFRUSPUBY-OAHLLOKOSA-N
MW388.29 g/mol
LogP3.72
Rot. Bonds3

About [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone

[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 126008383) has the molecular formula C17H13F5N2O3 and a molecular weight of 388.29 g/mol. Its IUPAC name is [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID126008383
Molecular FormulaC17H13F5N2O3
Molecular Weight388.29 g/mol
Exact Mass388.08
IUPAC Name[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)F)o1
InChIInChI=1S/C17H13F5N2O3/c1-10-7-8-13(27-10)14(25)24-15(26,16(18,19)17(20,21)22)9-12(23-24)11-5-3-2-4-6-11/h2-8,26H,9H2,1H3/t15-/m1/s1
InChIKeyKGSXRTFRUSPUBY-OAHLLOKOSA-N
XLogP3.72
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone (CID 126008383) is [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)F)o1.
What is the InChIKey of [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is KGSXRTFRUSPUBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13F5N2O3/c1-10-7-8-13(27-10)14(25)24-15(26,16(18,19)17(20,21)22)9-12(23-24)11-5-3-2-4-6-11/h2-8,26H,9H2,1H3/t15-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone?
[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 388.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 126008383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).