5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole

C11H14ClF3N4O — CID 79288260

IUPAC5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CCOCC(F)(F)F
InChIInChI=1S/C11H14ClF3N4O/c1-7-9-10(18(2)17-7)19(8(5-12)16-9)3-4-20-6-11(13,14)15/h3-6H2,1-2H3
InChIKeyMSHGXZBEAFPDBH-UHFFFAOYSA-N
MW310.71 g/mol
LogP2.40
Rot. Bonds5

About 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole

5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole (PubChem CID 79288260) has the molecular formula C11H14ClF3N4O and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
PubChem CID79288260
Molecular FormulaC11H14ClF3N4O
Molecular Weight310.71 g/mol
Exact Mass310.08
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CCOCC(F)(F)F
InChIInChI=1S/C11H14ClF3N4O/c1-7-9-10(18(2)17-7)19(8(5-12)16-9)3-4-20-6-11(13,14)15/h3-6H2,1-2H3
InChIKeyMSHGXZBEAFPDBH-UHFFFAOYSA-N
XLogP2.40
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 52.40
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-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole (CID 79288260) is 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2CCOCC(F)(F)F.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole?
The InChIKey is MSHGXZBEAFPDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O/c1-7-9-10(18(2)17-7)19(8(5-12)16-9)3-4-20-6-11(13,14)15/h3-6H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole has a molecular weight of 310.71 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79288260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).