5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

C15H24ClN5 — CID 79273898

IUPAC5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCCN1CCCC1Cn1c(C(C)Cl)nc2c(C)nn(C)c21
InChIInChI=1S/C15H24ClN5/c1-5-20-8-6-7-12(20)9-21-14(10(2)16)17-13-11(3)18-19(4)15(13)21/h10,12H,5-9H2,1-4H3
InChIKeyXYAWBUXHPLUPKW-UHFFFAOYSA-N
MW309.85 g/mol
LogP2.86
Rot. Bonds4

About 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79273898) has the molecular formula C15H24ClN5 and a molecular weight of 309.85 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79273898
Molecular FormulaC15H24ClN5
Molecular Weight309.85 g/mol
Exact Mass309.17
IUPAC Name5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCCN1CCCC1Cn1c(C(C)Cl)nc2c(C)nn(C)c21
InChIInChI=1S/C15H24ClN5/c1-5-20-8-6-7-12(20)9-21-14(10(2)16)17-13-11(3)18-19(4)15(13)21/h10,12H,5-9H2,1-4H3
InChIKeyXYAWBUXHPLUPKW-UHFFFAOYSA-N
XLogP2.86
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 52.86
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)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79273898) is 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is CCN1CCCC1Cn1c(C(C)Cl)nc2c(C)nn(C)c21.
What is the InChIKey of 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is XYAWBUXHPLUPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN5/c1-5-20-8-6-7-12(20)9-21-14(10(2)16)17-13-11(3)18-19(4)15(13)21/h10,12H,5-9H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 309.85 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-6-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79273898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).