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

C8H9ClF2N2O2 — CID 56926831

IUPACethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1Cl
InChIInChI=1S/C8H9ClF2N2O2/c1-3-15-8(14)4-5(7(10)11)12-13(2)6(4)9/h7H,3H2,1-2H3
InChIKeyDFIXHGVQDLFDGZ-UHFFFAOYSA-N
MW238.62 g/mol
LogP2.19
Rot. Bonds3

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

ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 56926831) has the molecular formula C8H9ClF2N2O2 and a molecular weight of 238.62 g/mol. Its IUPAC name is ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID56926831
Molecular FormulaC8H9ClF2N2O2
Molecular Weight238.62 g/mol
Exact Mass238.03
IUPAC Nameethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1Cl
InChIInChI=1S/C8H9ClF2N2O2/c1-3-15-8(14)4-5(7(10)11)12-13(2)6(4)9/h7H,3H2,1-2H3
InChIKeyDFIXHGVQDLFDGZ-UHFFFAOYSA-N
XLogP2.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
CID 56926832
ethyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134662492
methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate
CID 84682330
ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
CID 134668722
ethyl 5-amino-4-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 134673659
ethyl 4-chloro-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134672013
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane
CID 161150271
ethyl 4-chloro-2-(difluoromethyl)-5-methoxypyridine-3-carboxylate
CID 134684705
5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
CID 86580820
ethyl 4-chloro-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134675027
ethyl 4-(aminomethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 133104245

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 56926831) is ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C(F)F)nn(C)c1Cl.
What is the InChIKey of ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is DFIXHGVQDLFDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O2/c1-3-15-8(14)4-5(7(10)11)12-13(2)6(4)9/h7H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 238.62 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56926831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).