(1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate

C8H9F3N2O2 — CID 153410479

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate
SMILESCC(C)(OC(=O)n1cccn1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-7(2,8(9,10)11)15-6(14)13-5-3-4-12-13/h3-5H,1-2H3
InChIKeySKXLGVHHSBGKGT-UHFFFAOYSA-N
MW222.17 g/mol
LogP2.21
Rot. Bonds1

About (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate

(1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate (PubChem CID 153410479) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate
PubChem CID153410479
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate
SMILESCC(C)(OC(=O)n1cccn1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-7(2,8(9,10)11)15-6(14)13-5-3-4-12-13/h3-5H,1-2H3
InChIKeySKXLGVHHSBGKGT-UHFFFAOYSA-N
XLogP2.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate (CID 153410479) is (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate is CC(C)(OC(=O)n1cccn1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate?
The InChIKey is SKXLGVHHSBGKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-7(2,8(9,10)11)15-6(14)13-5-3-4-12-13/h3-5H,1-2H3.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate?
(1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate is sourced from PubChem (CID 153410479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).