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

C8H10ClFN2O2 — CID 67189880

IUPACethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Cl)nn(C)c1CF
InChIInChI=1S/C8H10ClFN2O2/c1-3-14-8(13)6-5(4-10)12(2)11-7(6)9/h3-4H2,1-2H3
InChIKeyZPBJYTUTLILHGS-UHFFFAOYSA-N
MW220.63 g/mol
LogP1.72
Rot. Bonds3

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

ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 67189880) has the molecular formula C8H10ClFN2O2 and a molecular weight of 220.63 g/mol. Its IUPAC name is ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID67189880
Molecular FormulaC8H10ClFN2O2
Molecular Weight220.63 g/mol
Exact Mass220.04
IUPAC Nameethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Cl)nn(C)c1CF
InChIInChI=1S/C8H10ClFN2O2/c1-3-14-8(13)6-5(4-10)12(2)11-7(6)9/h3-4H2,1-2H3
InChIKeyZPBJYTUTLILHGS-UHFFFAOYSA-N
XLogP1.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.63
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate (CID 67189880) is ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(Cl)nn(C)c1CF.
What is the InChIKey of ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is ZPBJYTUTLILHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN2O2/c1-3-14-8(13)6-5(4-10)12(2)11-7(6)9/h3-4H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate?
ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 220.63 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-(fluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 67189880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).