tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate

C9H11F3N2O2 — CID 153311545

IUPACtert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O2/c1-8(2,3)16-7(15)14-5-6(4-13-14)9(10,11)12/h4-5H,1-3H3
InChIKeyBIRRHXBXPMLIHY-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.69
Rot. Bonds

About tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate

tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate (PubChem CID 153311545) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate
PubChem CID153311545
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nametert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O2/c1-8(2,3)16-7(15)14-5-6(4-13-14)9(10,11)12/h4-5H,1-3H3
InChIKeyBIRRHXBXPMLIHY-UHFFFAOYSA-N
XLogP2.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate (CID 153311545) is tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate?
The InChIKey is BIRRHXBXPMLIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-8(2,3)16-7(15)14-5-6(4-13-14)9(10,11)12/h4-5H,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate?
tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 153311545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).