ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate

C13H15ClN4O2 — CID 61381107

IUPACethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1C
InChIInChI=1S/C13H15ClN4O2/c1-4-20-13(19)7-10-8(2)17-18(9(10)3)12-6-5-11(14)15-16-12/h5-6H,4,7H2,1-3H3
InChIKeyXOBOIJUZGXNYLJ-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate

ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 61381107) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID61381107
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Nameethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1C
InChIInChI=1S/C13H15ClN4O2/c1-4-20-13(19)7-10-8(2)17-18(9(10)3)12-6-5-11(14)15-16-12/h5-6H,4,7H2,1-3H3
InChIKeyXOBOIJUZGXNYLJ-UHFFFAOYSA-N
XLogP2.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate (CID 61381107) is ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1C.
What is the InChIKey of ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is XOBOIJUZGXNYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-4-20-13(19)7-10-8(2)17-18(9(10)3)12-6-5-11(14)15-16-12/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate?
ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 294.74 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 61381107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).