1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol

C10H15F3N2O — CID 83092071

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol
SMILESCn1cc(C(O)C(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C10H15F3N2O/c1-9(2,3)7-6(5-15(4)14-7)8(16)10(11,12)13/h5,8,16H,1-4H3
InChIKeyTZOVBWVAAVHART-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.31
Rot. Bonds1

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol (PubChem CID 83092071) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol
PubChem CID83092071
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol
SMILESCn1cc(C(O)C(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C10H15F3N2O/c1-9(2,3)7-6(5-15(4)14-7)8(16)10(11,12)13/h5,8,16H,1-4H3
InChIKeyTZOVBWVAAVHART-UHFFFAOYSA-N
XLogP2.31
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol (CID 83092071) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol is Cn1cc(C(O)C(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The InChIKey is TZOVBWVAAVHART-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-9(2,3)7-6(5-15(4)14-7)8(16)10(11,12)13/h5,8,16H,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol has a molecular weight of 236.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 83092071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).