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

C10H12ClF3N4S — CID 114188142

IUPAC5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CCSC(F)(F)F
InChIInChI=1S/C10H12ClF3N4S/c1-6-8-9(17(2)16-6)18(7(5-11)15-8)3-4-19-10(12,13)14/h3-5H2,1-2H3
InChIKeyAXASFIFIZHKOFJ-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.07
Rot. Bonds4

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

5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (PubChem CID 114188142) has the molecular formula C10H12ClF3N4S and a molecular weight of 312.75 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
PubChem CID114188142
Molecular FormulaC10H12ClF3N4S
Molecular Weight312.75 g/mol
Exact Mass312.04
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CCSC(F)(F)F
InChIInChI=1S/C10H12ClF3N4S/c1-6-8-9(17(2)16-6)18(7(5-11)15-8)3-4-19-10(12,13)14/h3-5H2,1-2H3
InChIKeyAXASFIFIZHKOFJ-UHFFFAOYSA-N
XLogP3.07
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (CID 114188142) is 5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2CCSC(F)(F)F.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The InChIKey is AXASFIFIZHKOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N4S/c1-6-8-9(17(2)16-6)18(7(5-11)15-8)3-4-19-10(12,13)14/h3-5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole has a molecular weight of 312.75 g/mol, XLogP of 3.07, 4 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-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 114188142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).