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

C14H22ClN5 — CID 79307930

IUPAC5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(C3CCN(C)C3)c21
InChIInChI=1S/C14H22ClN5/c1-5-19-14-12(10(3)17-19)16-13(9(2)15)20(14)11-6-7-18(4)8-11/h9,11H,5-8H2,1-4H3
InChIKeyQMPVWCLTRDYTEH-UHFFFAOYSA-N
MW295.82 g/mol
LogP2.74
Rot. Bonds3

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

5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole (PubChem CID 79307930) has the molecular formula C14H22ClN5 and a molecular weight of 295.82 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole
PubChem CID79307930
Molecular FormulaC14H22ClN5
Molecular Weight295.82 g/mol
Exact Mass295.16
IUPAC Name5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(C3CCN(C)C3)c21
InChIInChI=1S/C14H22ClN5/c1-5-19-14-12(10(3)17-19)16-13(9(2)15)20(14)11-6-7-18(4)8-11/h9,11H,5-8H2,1-4H3
InChIKeyQMPVWCLTRDYTEH-UHFFFAOYSA-N
XLogP2.74
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 52.74
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-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole (CID 79307930) is 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(C(C)Cl)n(C3CCN(C)C3)c21.
What is the InChIKey of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole?
The InChIKey is QMPVWCLTRDYTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5/c1-5-19-14-12(10(3)17-19)16-13(9(2)15)20(14)11-6-7-18(4)8-11/h9,11H,5-8H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole has a molecular weight of 295.82 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79307930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).