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

C12H16ClF3N4S — CID 106432037

IUPAC5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CCSC(F)(F)F
InChIInChI=1S/C12H16ClF3N4S/c1-3-4-8-10-11(19(2)18-8)20(9(7-13)17-10)5-6-21-12(14,15)16/h3-7H2,1-2H3
InChIKeyVNEKHVILNFXHKW-UHFFFAOYSA-N
MW340.80 g/mol
LogP3.71
Rot. Bonds6

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

5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (PubChem CID 106432037) has the molecular formula C12H16ClF3N4S and a molecular weight of 340.80 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
PubChem CID106432037
Molecular FormulaC12H16ClF3N4S
Molecular Weight340.80 g/mol
Exact Mass340.07
IUPAC Name5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CCSC(F)(F)F
InChIInChI=1S/C12H16ClF3N4S/c1-3-4-8-10-11(19(2)18-8)20(9(7-13)17-10)5-6-21-12(14,15)16/h3-7H2,1-2H3
InChIKeyVNEKHVILNFXHKW-UHFFFAOYSA-N
XLogP3.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]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

Related Compounds

2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethyl-N-methylethanamine
CID 79305099
5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 104763475
5-(chloromethyl)-6-(3-ethoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305644
5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 114943330
5-(chloromethyl)-6-(cyclopentylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305166
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
CID 83203895
5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79282586
5-(chloromethyl)-6-(2-methoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 102699498
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
CID 79304895
5-(chloromethyl)-6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79300573
6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79283577
5-(chloromethyl)-1-methyl-6-(4-methylpentan-2-yl)-3-propylimidazo[4,5-d]pyrazole
CID 79305233

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (CID 106432037) is 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCl)n2CCSC(F)(F)F.
What is the InChIKey of 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The InChIKey is VNEKHVILNFXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4S/c1-3-4-8-10-11(19(2)18-8)20(9(7-13)17-10)5-6-21-12(14,15)16/h3-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole has a molecular weight of 340.80 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106432037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).