1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate

C11H15F3N2O2 — CID 71987390

IUPAC1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate
SMILESCC(OC(=O)c1cnn(C(C)(C)C)c1)C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-7(11(12,13)14)18-9(17)8-5-15-16(6-8)10(2,3)4/h5-7H,1-4H3
InChIKeyDGWKSRYGDOQIOY-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.75
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate

1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate (PubChem CID 71987390) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate
PubChem CID71987390
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate
SMILESCC(OC(=O)c1cnn(C(C)(C)C)c1)C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-7(11(12,13)14)18-9(17)8-5-15-16(6-8)10(2,3)4/h5-7H,1-4H3
InChIKeyDGWKSRYGDOQIOY-UHFFFAOYSA-N
XLogP2.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate (CID 71987390) is 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate is CC(OC(=O)c1cnn(C(C)(C)C)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate?
The InChIKey is DGWKSRYGDOQIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-7(11(12,13)14)18-9(17)8-5-15-16(6-8)10(2,3)4/h5-7H,1-4H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate?
1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate has a molecular weight of 264.25 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate is sourced from PubChem (CID 71987390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).