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

C13H19ClN4O2 — CID 79300353

IUPACmethyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
SMILESCCc1nn(C)c2c1nc(CCCl)n2CCC(=O)OC
InChIInChI=1S/C13H19ClN4O2/c1-4-9-12-13(17(2)16-9)18(8-6-11(19)20-3)10(15-12)5-7-14/h4-8H2,1-3H3
InChIKeyXEPLUTDEBWLIPV-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.68
Rot. Bonds6

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

methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate (PubChem CID 79300353) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
PubChem CID79300353
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Namemethyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
SMILESCCc1nn(C)c2c1nc(CCCl)n2CCC(=O)OC
InChIInChI=1S/C13H19ClN4O2/c1-4-9-12-13(17(2)16-9)18(8-6-11(19)20-3)10(15-12)5-7-14/h4-8H2,1-3H3
InChIKeyXEPLUTDEBWLIPV-UHFFFAOYSA-N
XLogP1.68
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.68
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 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate?
The IUPAC name of methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate (CID 79300353) is methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate?
The canonical SMILES for methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate is CCc1nn(C)c2c1nc(CCCl)n2CCC(=O)OC.
What is the InChIKey of methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate?
The InChIKey is XEPLUTDEBWLIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-4-9-12-13(17(2)16-9)18(8-6-11(19)20-3)10(15-12)5-7-14/h4-8H2,1-3H3.
What are the key properties of methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate?
methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate has a molecular weight of 298.77 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate is sourced from PubChem (CID 79300353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).