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

C11H14ClF3N4 — CID 79300693

IUPAC5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F
InChIInChI=1S/C11H14ClF3N4/c1-4-7-8-10(18(3)17-7)19(5-11(13,14)15)9(16-8)6(2)12/h6H,4-5H2,1-3H3
InChIKeyXIIANCOFQSMYEC-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.19
Rot. Bonds3

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

5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole (PubChem CID 79300693) has the molecular formula C11H14ClF3N4 and a molecular weight of 294.71 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
PubChem CID79300693
Molecular FormulaC11H14ClF3N4
Molecular Weight294.71 g/mol
Exact Mass294.09
IUPAC Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F
InChIInChI=1S/C11H14ClF3N4/c1-4-7-8-10(18(3)17-7)19(5-11(13,14)15)9(16-8)6(2)12/h6H,4-5H2,1-3H3
InChIKeyXIIANCOFQSMYEC-UHFFFAOYSA-N
XLogP3.19
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.19
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)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole (CID 79300693) is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2CC(F)(F)F.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
The InChIKey is XIIANCOFQSMYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4/c1-4-7-8-10(18(3)17-7)19(5-11(13,14)15)9(16-8)6(2)12/h6H,4-5H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole has a molecular weight of 294.71 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79300693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).