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

C12H16ClF3N4 — CID 79304958

IUPAC5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F
InChIInChI=1S/C12H16ClF3N4/c1-4-5-8-9-11(19(3)18-8)20(6-12(14,15)16)10(17-9)7(2)13/h7H,4-6H2,1-3H3
InChIKeyXHOHNCMRUNRQTM-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.58
Rot. Bonds4

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

5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole (PubChem CID 79304958) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
PubChem CID79304958
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F
InChIInChI=1S/C12H16ClF3N4/c1-4-5-8-9-11(19(3)18-8)20(6-12(14,15)16)10(17-9)7(2)13/h7H,4-6H2,1-3H3
InChIKeyXHOHNCMRUNRQTM-UHFFFAOYSA-N
XLogP3.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.58
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-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole (CID 79304958) is 5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F.
What is the InChIKey of 5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The InChIKey is XHOHNCMRUNRQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c1-4-5-8-9-11(19(3)18-8)20(6-12(14,15)16)10(17-9)7(2)13/h7H,4-6H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole has a molecular weight of 308.74 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79304958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).