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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Related Compounds

5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79281035
5-(chloromethyl)-3-ethyl-6-(2-methoxycyclopentyl)-1-methylimidazo[4,5-d]pyrazole
CID 79300567
5-(chloromethyl)-6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79300573
5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297676
5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole
CID 79281534
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole
CID 80713785
5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole
CID 79275803
4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837772
5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole
CID 79297739
4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide
CID 113480270
5-(2-chloroethyl)-6-cyclobutyl-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305792
4-[2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]morpholine
CID 79281623

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).