ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate

C13H13ClFN3O2 — CID 54116858

IUPACethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ncc(Cl)cc2F)nn1C
InChIInChI=1S/C13H13ClFN3O2/c1-4-20-13(19)12-7(2)10(17-18(12)3)11-9(15)5-8(14)6-16-11/h5-6H,4H2,1-3H3
InChIKeyNKXSNWGTFNZWAO-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.76
Rot. Bonds3

About ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate

ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate (PubChem CID 54116858) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
PubChem CID54116858
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Nameethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ncc(Cl)cc2F)nn1C
InChIInChI=1S/C13H13ClFN3O2/c1-4-20-13(19)12-7(2)10(17-18(12)3)11-9(15)5-8(14)6-16-11/h5-6H,4H2,1-3H3
InChIKeyNKXSNWGTFNZWAO-UHFFFAOYSA-N
XLogP2.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate (CID 54116858) is ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate is CCOC(=O)c1c(C)c(-c2ncc(Cl)cc2F)nn1C.
What is the InChIKey of ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate?
The InChIKey is NKXSNWGTFNZWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-4-20-13(19)12-7(2)10(17-18(12)3)11-9(15)5-8(14)6-16-11/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate?
ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate has a molecular weight of 297.72 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 54116858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).