methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate

C10H13F3N2O3 — CID 118484942

IUPACmethyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)nn1C(C)C
InChIInChI=1S/C10H13F3N2O3/c1-6(2)15-7(9(16)17-3)4-8(14-15)18-5-10(11,12)13/h4,6H,5H2,1-3H3
InChIKeyZODQDPRXSGJHEE-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.19
Rot. Bonds4

About methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate

methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate (PubChem CID 118484942) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
PubChem CID118484942
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Namemethyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)nn1C(C)C
InChIInChI=1S/C10H13F3N2O3/c1-6(2)15-7(9(16)17-3)4-8(14-15)18-5-10(11,12)13/h4,6H,5H2,1-3H3
InChIKeyZODQDPRXSGJHEE-UHFFFAOYSA-N
XLogP2.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate (CID 118484942) is methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate is COC(=O)c1cc(OCC(F)(F)F)nn1C(C)C.
What is the InChIKey of methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The InChIKey is ZODQDPRXSGJHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-6(2)15-7(9(16)17-3)4-8(14-15)18-5-10(11,12)13/h4,6H,5H2,1-3H3.
What are the key properties of methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate has a molecular weight of 266.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate is sourced from PubChem (CID 118484942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).