5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole

C14H22ClN5 — CID 79297676

IUPAC5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCCN1CCCC(n2c(CCl)nc3c(C)nn(C)c32)C1
InChIInChI=1S/C14H22ClN5/c1-4-19-7-5-6-11(9-19)20-12(8-15)16-13-10(2)17-18(3)14(13)20/h11H,4-9H2,1-3H3
InChIKeyJPTJNMPEARNTOD-UHFFFAOYSA-N
MW295.82 g/mol
LogP2.47
Rot. Bonds3

About 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole

5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79297676) has the molecular formula C14H22ClN5 and a molecular weight of 295.82 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79297676
Molecular FormulaC14H22ClN5
Molecular Weight295.82 g/mol
Exact Mass295.16
IUPAC Name5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCCN1CCCC(n2c(CCl)nc3c(C)nn(C)c32)C1
InChIInChI=1S/C14H22ClN5/c1-4-19-7-5-6-11(9-19)20-12(8-15)16-13-10(2)17-18(3)14(13)20/h11H,4-9H2,1-3H3
InChIKeyJPTJNMPEARNTOD-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79297676) is 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole is CCN1CCCC(n2c(CCl)nc3c(C)nn(C)c32)C1.
What is the InChIKey of 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is JPTJNMPEARNTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5/c1-4-19-7-5-6-11(9-19)20-12(8-15)16-13-10(2)17-18(3)14(13)20/h11H,4-9H2,1-3H3.
What are the key properties of 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 295.82 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).