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

C13H17ClN6 — CID 79779319

IUPAC5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2-c1cnn(C)c1
InChIInChI=1S/C13H17ClN6/c1-5-10-11-13(19(4)17-10)20(12(16-11)8(2)14)9-6-15-18(3)7-9/h6-8H,5H2,1-4H3
InChIKeyRFHSTAXJMYDQFO-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.35
Rot. Bonds3

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

5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole (PubChem CID 79779319) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole
PubChem CID79779319
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2-c1cnn(C)c1
InChIInChI=1S/C13H17ClN6/c1-5-10-11-13(19(4)17-10)20(12(16-11)8(2)14)9-6-15-18(3)7-9/h6-8H,5H2,1-4H3
InChIKeyRFHSTAXJMYDQFO-UHFFFAOYSA-N
XLogP2.35
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole (CID 79779319) is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2-c1cnn(C)c1.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole?
The InChIKey is RFHSTAXJMYDQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6/c1-5-10-11-13(19(4)17-10)20(12(16-11)8(2)14)9-6-15-18(3)7-9/h6-8H,5H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole has a molecular weight of 292.77 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79779319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).