ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate

C12H15BrF2N2O3 — CID 129248324

IUPACethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(C2CCOCC2)c1C(F)F
InChIInChI=1S/C12H15BrF2N2O3/c1-2-20-12(18)8-9(11(14)15)17(16-10(8)13)7-3-5-19-6-4-7/h7,11H,2-6H2,1H3
InChIKeyJUXAKHGEPNXXLR-UHFFFAOYSA-N
MW353.16 g/mol
LogP3.11
Rot. Bonds4

About ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate

ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate (PubChem CID 129248324) has the molecular formula C12H15BrF2N2O3 and a molecular weight of 353.16 g/mol. Its IUPAC name is ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate
PubChem CID129248324
Molecular FormulaC12H15BrF2N2O3
Molecular Weight353.16 g/mol
Exact Mass352.02
IUPAC Nameethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(C2CCOCC2)c1C(F)F
InChIInChI=1S/C12H15BrF2N2O3/c1-2-20-12(18)8-9(11(14)15)17(16-10(8)13)7-3-5-19-6-4-7/h7,11H,2-6H2,1H3
InChIKeyJUXAKHGEPNXXLR-UHFFFAOYSA-N
XLogP3.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate (CID 129248324) is ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1c(Br)nn(C2CCOCC2)c1C(F)F.
What is the InChIKey of ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate?
The InChIKey is JUXAKHGEPNXXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O3/c1-2-20-12(18)8-9(11(14)15)17(16-10(8)13)7-3-5-19-6-4-7/h7,11H,2-6H2,1H3.
What are the key properties of ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate?
ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate has a molecular weight of 353.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 129248324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).