ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate

C9H12ClFN2O2 — CID 81297481

IUPACethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1nc(C)c(Cl)c1C
InChIInChI=1S/C9H12ClFN2O2/c1-4-15-9(14)8(11)13-6(3)7(10)5(2)12-13/h8H,4H2,1-3H3
InChIKeyUYIWBSMRNCCLJL-UHFFFAOYSA-N
MW234.66 g/mol
LogP2.18
Rot. Bonds3

About ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate

ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate (PubChem CID 81297481) has the molecular formula C9H12ClFN2O2 and a molecular weight of 234.66 g/mol. Its IUPAC name is ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate
PubChem CID81297481
Molecular FormulaC9H12ClFN2O2
Molecular Weight234.66 g/mol
Exact Mass234.06
IUPAC Nameethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1nc(C)c(Cl)c1C
InChIInChI=1S/C9H12ClFN2O2/c1-4-15-9(14)8(11)13-6(3)7(10)5(2)12-13/h8H,4H2,1-3H3
InChIKeyUYIWBSMRNCCLJL-UHFFFAOYSA-N
XLogP2.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 52.18
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-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate (CID 81297481) is ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1nc(C)c(Cl)c1C.
What is the InChIKey of ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate?
The InChIKey is UYIWBSMRNCCLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O2/c1-4-15-9(14)8(11)13-6(3)7(10)5(2)12-13/h8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate?
ethyl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate has a molecular weight of 234.66 g/mol, XLogP of 2.18, 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-3,5-dimethylpyrazol-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81297481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).