ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate

C8H10ClFN2O2 — CID 81297912

IUPACethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1cc(Cl)c(C)n1
InChIInChI=1S/C8H10ClFN2O2/c1-3-14-8(13)7(10)12-4-6(9)5(2)11-12/h4,7H,3H2,1-2H3
InChIKeyNUJMLZKDWNDLTA-UHFFFAOYSA-N
MW220.63 g/mol
LogP1.88
Rot. Bonds3

About ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate

ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate (PubChem CID 81297912) has the molecular formula C8H10ClFN2O2 and a molecular weight of 220.63 g/mol. Its IUPAC name is ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate
PubChem CID81297912
Molecular FormulaC8H10ClFN2O2
Molecular Weight220.63 g/mol
Exact Mass220.04
IUPAC Nameethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1cc(Cl)c(C)n1
InChIInChI=1S/C8H10ClFN2O2/c1-3-14-8(13)7(10)12-4-6(9)5(2)11-12/h4,7H,3H2,1-2H3
InChIKeyNUJMLZKDWNDLTA-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate (CID 81297912) is ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1cc(Cl)c(C)n1.
What is the InChIKey of ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate?
The InChIKey is NUJMLZKDWNDLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN2O2/c1-3-14-8(13)7(10)12-4-6(9)5(2)11-12/h4,7H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate?
ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate has a molecular weight of 220.63 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-3-methylpyrazol-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81297912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).