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

C12H13ClN4O2 — CID 61381116

IUPACmethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1C
InChIInChI=1S/C12H13ClN4O2/c1-7-9(6-12(18)19-3)8(2)17(16-7)11-5-4-10(13)14-15-11/h4-5H,6H2,1-3H3
InChIKeyITMXVOSXBVWLHT-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.65
Rot. Bonds3

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

methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 61381116) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID61381116
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1C
InChIInChI=1S/C12H13ClN4O2/c1-7-9(6-12(18)19-3)8(2)17(16-7)11-5-4-10(13)14-15-11/h4-5H,6H2,1-3H3
InChIKeyITMXVOSXBVWLHT-UHFFFAOYSA-N
XLogP1.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate (CID 61381116) is methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate is COC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1C.
What is the InChIKey of methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is ITMXVOSXBVWLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-9(6-12(18)19-3)8(2)17(16-7)11-5-4-10(13)14-15-11/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate?
methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 280.72 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 61381116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).