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

C11H14ClF3N4S — CID 106431979

IUPAC5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCSC(F)(F)F
InChIInChI=1S/C11H14ClF3N4S/c1-6(12)9-16-8-7(2)17-18(3)10(8)19(9)4-5-20-11(13,14)15/h6H,4-5H2,1-3H3
InChIKeyGWEJDNBPNYIXKW-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.63
Rot. Bonds4

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

5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (PubChem CID 106431979) has the molecular formula C11H14ClF3N4S and a molecular weight of 326.78 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
PubChem CID106431979
Molecular FormulaC11H14ClF3N4S
Molecular Weight326.78 g/mol
Exact Mass326.06
IUPAC Name5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCSC(F)(F)F
InChIInChI=1S/C11H14ClF3N4S/c1-6(12)9-16-8-7(2)17-18(3)10(8)19(9)4-5-20-11(13,14)15/h6H,4-5H2,1-3H3
InChIKeyGWEJDNBPNYIXKW-UHFFFAOYSA-N
XLogP3.63
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.63
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-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole (CID 106431979) is 5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2CCSC(F)(F)F.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
The InChIKey is GWEJDNBPNYIXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4S/c1-6(12)9-16-8-7(2)17-18(3)10(8)19(9)4-5-20-11(13,14)15/h6H,4-5H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole has a molecular weight of 326.78 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,3-dimethyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106431979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).