ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate

C8H9F3N2O2 — CID 56926832

IUPACethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1F
InChIInChI=1S/C8H9F3N2O2/c1-3-15-8(14)4-5(6(9)10)12-13(2)7(4)11/h6H,3H2,1-2H3
InChIKeyITPUNRGWKFEZSD-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.67
Rot. Bonds3

About ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate

ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate (PubChem CID 56926832) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
PubChem CID56926832
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1F
InChIInChI=1S/C8H9F3N2O2/c1-3-15-8(14)4-5(6(9)10)12-13(2)7(4)11/h6H,3H2,1-2H3
InChIKeyITPUNRGWKFEZSD-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 56926831
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
ethyl 2-(difluoromethyl)-6-fluoro-4-methylpyridine-3-carboxylate
CID 133104874
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134662492
ethyl 2-(difluoromethyl)-5-fluoro-3-methoxypyridine-4-carboxylate
CID 133105363
ethyl 4-chloro-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134672013
ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate
CID 133105663
ethyl 4-(aminomethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 133104245
ethyl 6-(difluoromethyl)-4,5-difluoropyridine-2-carboxylate
CID 134677164
ethyl 3-(difluoromethyl)-5-fluoro-2-methylpyridine-4-carboxylate
CID 133105223
ethyl 2-(difluoromethyl)-3,5-dihydroxypyridine-4-carboxylate
CID 133093322

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate (CID 56926832) is ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C(F)F)nn(C)c1F.
What is the InChIKey of ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate?
The InChIKey is ITPUNRGWKFEZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-3-15-8(14)4-5(6(9)10)12-13(2)7(4)11/h6H,3H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate?
ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56926832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).