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

C10H12ClF3N4 — CID 79308221

IUPAC5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CC(F)(F)F)c21
InChIInChI=1S/C10H12ClF3N4/c1-3-18-9-8(6(2)16-18)15-7(4-11)17(9)5-10(12,13)14/h3-5H2,1-2H3
InChIKeySTCWPXSRHVRMCC-UHFFFAOYSA-N
MW280.68 g/mol
LogP2.86
Rot. Bonds3

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

5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole (PubChem CID 79308221) has the molecular formula C10H12ClF3N4 and a molecular weight of 280.68 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
PubChem CID79308221
Molecular FormulaC10H12ClF3N4
Molecular Weight280.68 g/mol
Exact Mass280.07
IUPAC Name5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CC(F)(F)F)c21
InChIInChI=1S/C10H12ClF3N4/c1-3-18-9-8(6(2)16-18)15-7(4-11)17(9)5-10(12,13)14/h3-5H2,1-2H3
InChIKeySTCWPXSRHVRMCC-UHFFFAOYSA-N
XLogP2.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole (CID 79308221) is 5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(CC(F)(F)F)c21.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The InChIKey is STCWPXSRHVRMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N4/c1-3-18-9-8(6(2)16-18)15-7(4-11)17(9)5-10(12,13)14/h3-5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole has a molecular weight of 280.68 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79308221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).