5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole

C11H14ClF3N4 — CID 79288402

IUPAC5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CCC(F)(F)F
InChIInChI=1S/C11H14ClF3N4/c1-7-9-10(18(2)17-7)19(6-4-11(13,14)15)8(16-9)3-5-12/h3-6H2,1-2H3
InChIKeyCJQHHJUAIAJOIG-UHFFFAOYSA-N
MW294.71 g/mol
LogP2.81
Rot. Bonds4

About 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole

5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole (PubChem CID 79288402) has the molecular formula C11H14ClF3N4 and a molecular weight of 294.71 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
PubChem CID79288402
Molecular FormulaC11H14ClF3N4
Molecular Weight294.71 g/mol
Exact Mass294.09
IUPAC Name5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CCC(F)(F)F
InChIInChI=1S/C11H14ClF3N4/c1-7-9-10(18(2)17-7)19(6-4-11(13,14)15)8(16-9)3-5-12/h3-6H2,1-2H3
InChIKeyCJQHHJUAIAJOIG-UHFFFAOYSA-N
XLogP2.81
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)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-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole (CID 79288402) is 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2CCC(F)(F)F.
What is the InChIKey of 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The InChIKey is CJQHHJUAIAJOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4/c1-7-9-10(18(2)17-7)19(6-4-11(13,14)15)8(16-9)3-5-12/h3-6H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole has a molecular weight of 294.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79288402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).