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

C15H13F5N2O2 — CID 3409093

IUPACcyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone
SMILESO=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F5N2O2/c16-14(17,15(18,19)20)13(24)8-11(9-4-2-1-3-5-9)21-22(13)12(23)10-6-7-10/h1-5,10,24H,6-8H2
InChIKeyGRWVIWNVRJBQPV-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.92
Rot. Bonds3

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

cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone (PubChem CID 3409093) has the molecular formula C15H13F5N2O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone
PubChem CID3409093
Molecular FormulaC15H13F5N2O2
Molecular Weight348.27 g/mol
Exact Mass348.09
IUPAC Namecyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone
SMILESO=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F5N2O2/c16-14(17,15(18,19)20)13(24)8-11(9-4-2-1-3-5-9)21-22(13)12(23)10-6-7-10/h1-5,10,24H,6-8H2
InChIKeyGRWVIWNVRJBQPV-UHFFFAOYSA-N
XLogP2.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone (CID 3409093) is cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone is O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone?
The InChIKey is GRWVIWNVRJBQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N2O2/c16-14(17,15(18,19)20)13(24)8-11(9-4-2-1-3-5-9)21-22(13)12(23)10-6-7-10/h1-5,10,24H,6-8H2.
What are the key properties of cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone?
cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone has a molecular weight of 348.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3409093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).