methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate

C12H17ClN4O2 — CID 79300002

IUPACmethyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CC(=O)OC
InChIInChI=1S/C12H17ClN4O2/c1-5-8-10-12(16(3)15-8)17(6-9(18)19-4)11(14-10)7(2)13/h7H,5-6H2,1-4H3
InChIKeyJQEBYPCDFIYMNL-UHFFFAOYSA-N
MW284.75 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate

methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate (PubChem CID 79300002) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
PubChem CID79300002
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Namemethyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CC(=O)OC
InChIInChI=1S/C12H17ClN4O2/c1-5-8-10-12(16(3)15-8)17(6-9(18)19-4)11(14-10)7(2)13/h7H,5-6H2,1-4H3
InChIKeyJQEBYPCDFIYMNL-UHFFFAOYSA-N
XLogP1.80
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate?
The IUPAC name of methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate (CID 79300002) is methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate.
What is the SMILES notation for methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate?
The canonical SMILES for methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate is CCc1nn(C)c2c1nc(C(C)Cl)n2CC(=O)OC.
What is the InChIKey of methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate?
The InChIKey is JQEBYPCDFIYMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-5-8-10-12(16(3)15-8)17(6-9(18)19-4)11(14-10)7(2)13/h7H,5-6H2,1-4H3.
What are the key properties of methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate?
methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate has a molecular weight of 284.75 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate is sourced from PubChem (CID 79300002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).