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

C13H18ClF3N4 — CID 115521138

IUPAC5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CCCCC(F)(F)F)c21
InChIInChI=1S/C13H18ClF3N4/c1-3-21-12-11(9(2)19-21)18-10(8-14)20(12)7-5-4-6-13(15,16)17/h3-8H2,1-2H3
InChIKeyDBXILQZCTVCLRF-UHFFFAOYSA-N
MW322.76 g/mol
LogP4.03
Rot. Bonds6

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

5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole (PubChem CID 115521138) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole
PubChem CID115521138
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CCCCC(F)(F)F)c21
InChIInChI=1S/C13H18ClF3N4/c1-3-21-12-11(9(2)19-21)18-10(8-14)20(12)7-5-4-6-13(15,16)17/h3-8H2,1-2H3
InChIKeyDBXILQZCTVCLRF-UHFFFAOYSA-N
XLogP4.03
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole (CID 115521138) is 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(CCCCC(F)(F)F)c21.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole?
The InChIKey is DBXILQZCTVCLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-3-21-12-11(9(2)19-21)18-10(8-14)20(12)7-5-4-6-13(15,16)17/h3-8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-ethyl-3-methyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole has a molecular weight of 322.76 g/mol, XLogP of 4.03, 6 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-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 115521138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).