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

C10H12ClF3N4 — CID 79297162

IUPAC5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F
InChIInChI=1S/C10H12ClF3N4/c1-5(11)8-15-7-6(2)16-17(3)9(7)18(8)4-10(12,13)14/h5H,4H2,1-3H3
InChIKeyVYLWBUNYOXQGRH-UHFFFAOYSA-N
MW280.68 g/mol
LogP2.94
Rot. Bonds2

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

5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole (PubChem CID 79297162) has the molecular formula C10H12ClF3N4 and a molecular weight of 280.68 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
PubChem CID79297162
Molecular FormulaC10H12ClF3N4
Molecular Weight280.68 g/mol
Exact Mass280.07
IUPAC Name5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F
InChIInChI=1S/C10H12ClF3N4/c1-5(11)8-15-7-6(2)16-17(3)9(7)18(8)4-10(12,13)14/h5H,4H2,1-3H3
InChIKeyVYLWBUNYOXQGRH-UHFFFAOYSA-N
XLogP2.94
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole (CID 79297162) is 5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The InChIKey is VYLWBUNYOXQGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N4/c1-5(11)8-15-7-6(2)16-17(3)9(7)18(8)4-10(12,13)14/h5H,4H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole has a molecular weight of 280.68 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).