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

C13H19ClN4O2 — CID 79308332

IUPACethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
SMILESCCOC(=O)C(C)n1c(CCl)nc2c(C)nn(CC)c21
InChIInChI=1S/C13H19ClN4O2/c1-5-17-12-11(8(3)16-17)15-10(7-14)18(12)9(4)13(19)20-6-2/h9H,5-7H2,1-4H3
InChIKeyUPDPEODZQVNELT-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.42
Rot. Bonds5

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

ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate (PubChem CID 79308332) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
PubChem CID79308332
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Nameethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
SMILESCCOC(=O)C(C)n1c(CCl)nc2c(C)nn(CC)c21
InChIInChI=1S/C13H19ClN4O2/c1-5-17-12-11(8(3)16-17)15-10(7-14)18(12)9(4)13(19)20-6-2/h9H,5-7H2,1-4H3
InChIKeyUPDPEODZQVNELT-UHFFFAOYSA-N
XLogP2.42
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.42
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 ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate (CID 79308332) is ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate is CCOC(=O)C(C)n1c(CCl)nc2c(C)nn(CC)c21.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate?
The InChIKey is UPDPEODZQVNELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-5-17-12-11(8(3)16-17)15-10(7-14)18(12)9(4)13(19)20-6-2/h9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate?
ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate has a molecular weight of 298.77 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate is sourced from PubChem (CID 79308332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).