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

C13H20ClN5 — CID 79300635

IUPAC5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2C1CCN(C)C1
InChIInChI=1S/C13H20ClN5/c1-4-10-12-13(18(3)16-10)19(11(7-14)15-12)9-5-6-17(2)8-9/h9H,4-8H2,1-3H3
InChIKeyJCZWPPUNVJWRJI-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.95
Rot. Bonds3

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

5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole (PubChem CID 79300635) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is 5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole
PubChem CID79300635
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC Name5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2C1CCN(C)C1
InChIInChI=1S/C13H20ClN5/c1-4-10-12-13(18(3)16-10)19(11(7-14)15-12)9-5-6-17(2)8-9/h9H,4-8H2,1-3H3
InChIKeyJCZWPPUNVJWRJI-UHFFFAOYSA-N
XLogP1.95
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.95
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-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole (CID 79300635) is 5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCl)n2C1CCN(C)C1.
What is the InChIKey of 5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole?
The InChIKey is JCZWPPUNVJWRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5/c1-4-10-12-13(18(3)16-10)19(11(7-14)15-12)9-5-6-17(2)8-9/h9H,4-8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole has a molecular weight of 281.79 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79300635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).