2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine

C15H26ClN5 — CID 79276122

IUPAC2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine
SMILESCc1nn(C)c2c1nc(CCCl)n2C(CN(C)C)C(C)C
InChIInChI=1S/C15H26ClN5/c1-10(2)12(9-19(4)5)21-13(7-8-16)17-14-11(3)18-20(6)15(14)21/h10,12H,7-9H2,1-6H3
InChIKeyRMXBYDYQMPPKFL-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.62
Rot. Bonds6

About 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine

2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine (PubChem CID 79276122) has the molecular formula C15H26ClN5 and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine
PubChem CID79276122
Molecular FormulaC15H26ClN5
Molecular Weight311.86 g/mol
Exact Mass311.19
IUPAC Name2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine
SMILESCc1nn(C)c2c1nc(CCCl)n2C(CN(C)C)C(C)C
InChIInChI=1S/C15H26ClN5/c1-10(2)12(9-19(4)5)21-13(7-8-16)17-14-11(3)18-20(6)15(14)21/h10,12H,7-9H2,1-6H3
InChIKeyRMXBYDYQMPPKFL-UHFFFAOYSA-N
XLogP2.62
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.62
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 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine?
The IUPAC name of 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine (CID 79276122) is 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine.
What is the SMILES notation for 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine?
The canonical SMILES for 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine is Cc1nn(C)c2c1nc(CCCl)n2C(CN(C)C)C(C)C.
What is the InChIKey of 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine?
The InChIKey is RMXBYDYQMPPKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN5/c1-10(2)12(9-19(4)5)21-13(7-8-16)17-14-11(3)18-20(6)15(14)21/h10,12H,7-9H2,1-6H3.
What are the key properties of 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine?
2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine has a molecular weight of 311.86 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N,3-trimethylbutan-1-amine is sourced from PubChem (CID 79276122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).