1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol

C12H19F3N2O2 — CID 62730360

IUPAC1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1C(C)O
InChIInChI=1S/C12H19F3N2O2/c1-8-11(10(3)18)9(2)17(16-8)5-4-6-19-7-12(13,14)15/h10,18H,4-7H2,1-3H3
InChIKeyRDGUWZKDBXFBII-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.52
Rot. Bonds6

About 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol

1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol (PubChem CID 62730360) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol
PubChem CID62730360
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1C(C)O
InChIInChI=1S/C12H19F3N2O2/c1-8-11(10(3)18)9(2)17(16-8)5-4-6-19-7-12(13,14)15/h10,18H,4-7H2,1-3H3
InChIKeyRDGUWZKDBXFBII-UHFFFAOYSA-N
XLogP2.52
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol?
The IUPAC name of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol (CID 62730360) is 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol.
What is the SMILES notation for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol?
The canonical SMILES for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol is Cc1nn(CCCOCC(F)(F)F)c(C)c1C(C)O.
What is the InChIKey of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol?
The InChIKey is RDGUWZKDBXFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-8-11(10(3)18)9(2)17(16-8)5-4-6-19-7-12(13,14)15/h10,18H,4-7H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol?
1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol has a molecular weight of 280.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanol is sourced from PubChem (CID 62730360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).