5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

C15H25ClN4O — CID 79284851

IUPAC5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCCl)n2CC(C)COC
InChIInChI=1S/C15H25ClN4O/c1-5-6-12-14-15(19(3)18-12)20(9-11(2)10-21-4)13(17-14)7-8-16/h11H,5-10H2,1-4H3
InChIKeyMEJABGSEAARXDP-UHFFFAOYSA-N
MW312.85 g/mol
LogP2.79
Rot. Bonds8

About 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (PubChem CID 79284851) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
PubChem CID79284851
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCCl)n2CC(C)COC
InChIInChI=1S/C15H25ClN4O/c1-5-6-12-14-15(19(3)18-12)20(9-11(2)10-21-4)13(17-14)7-8-16/h11H,5-10H2,1-4H3
InChIKeyMEJABGSEAARXDP-UHFFFAOYSA-N
XLogP2.79
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (CID 79284851) is 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCCl)n2CC(C)COC.
What is the InChIKey of 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The InChIKey is MEJABGSEAARXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-5-6-12-14-15(19(3)18-12)20(9-11(2)10-21-4)13(17-14)7-8-16/h11H,5-10H2,1-4H3.
What are the key properties of 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole has a molecular weight of 312.85 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-(3-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79284851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).