5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole

C15H22ClN5 — CID 79276693

IUPAC5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCN2CCCC12
InChIInChI=1S/C15H22ClN5/c1-10-14-15(19(2)18-10)21(13(17-14)5-7-16)12-6-9-20-8-3-4-11(12)20/h11-12H,3-9H2,1-2H3
InChIKeyPCLUOCPETLRHKB-UHFFFAOYSA-N
MW307.83 g/mol
LogP2.27
Rot. Bonds3

About 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole

5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79276693) has the molecular formula C15H22ClN5 and a molecular weight of 307.83 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79276693
Molecular FormulaC15H22ClN5
Molecular Weight307.83 g/mol
Exact Mass307.16
IUPAC Name5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCN2CCCC12
InChIInChI=1S/C15H22ClN5/c1-10-14-15(19(2)18-10)21(13(17-14)5-7-16)12-6-9-20-8-3-4-11(12)20/h11-12H,3-9H2,1-2H3
InChIKeyPCLUOCPETLRHKB-UHFFFAOYSA-N
XLogP2.27
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 52.27
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-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79276693) is 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2C1CCN2CCCC12.
What is the InChIKey of 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is PCLUOCPETLRHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5/c1-10-14-15(19(2)18-10)21(13(17-14)5-7-16)12-6-9-20-8-3-4-11(12)20/h11-12H,3-9H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 307.83 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79276693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).