5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole

C13H21ClN4O — CID 79307117

IUPAC5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCCl)n(CCCOC)c21
InChIInChI=1S/C13H21ClN4O/c1-4-18-13-12(10(2)16-18)15-11(6-7-14)17(13)8-5-9-19-3/h4-9H2,1-3H3
InChIKeyDCLCSWMOULGQJD-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.38
Rot. Bonds7

About 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole

5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole (PubChem CID 79307117) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole
PubChem CID79307117
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCCl)n(CCCOC)c21
InChIInChI=1S/C13H21ClN4O/c1-4-18-13-12(10(2)16-18)15-11(6-7-14)17(13)8-5-9-19-3/h4-9H2,1-3H3
InChIKeyDCLCSWMOULGQJD-UHFFFAOYSA-N
XLogP2.38
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole (CID 79307117) is 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCCl)n(CCCOC)c21.
What is the InChIKey of 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is DCLCSWMOULGQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-4-18-13-12(10(2)16-18)15-11(6-7-14)17(13)8-5-9-19-3/h4-9H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 284.79 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79307117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).