ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate

C10H13F3N2O3 — CID 118150679

IUPACethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC)n(CCC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O3/c1-3-18-9(16)7-6-8(17-2)15(14-7)5-4-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyXIHFJYVOKGJWPC-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.02
Rot. Bonds5

About ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate

ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate (PubChem CID 118150679) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate
PubChem CID118150679
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Nameethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC)n(CCC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O3/c1-3-18-9(16)7-6-8(17-2)15(14-7)5-4-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyXIHFJYVOKGJWPC-UHFFFAOYSA-N
XLogP2.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate (CID 118150679) is ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(OC)n(CCC(F)(F)F)n1.
What is the InChIKey of ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate?
The InChIKey is XIHFJYVOKGJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-3-18-9(16)7-6-8(17-2)15(14-7)5-4-10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate?
ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate has a molecular weight of 266.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118150679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).