2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile

C16H24ClN5 — CID 84744706

IUPAC2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile
SMILESCc1nc(C(C#N)N2CCN(C3CCCC3)CC2)c(Cl)n1C
InChIInChI=1S/C16H24ClN5/c1-12-19-15(16(17)20(12)2)14(11-18)22-9-7-21(8-10-22)13-5-3-4-6-13/h13-14H,3-10H2,1-2H3
InChIKeyDUFRBVHVXDDWGT-UHFFFAOYSA-N
MW321.86 g/mol
LogP2.51
Rot. Bonds3

About 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile

2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile (PubChem CID 84744706) has the molecular formula C16H24ClN5 and a molecular weight of 321.86 g/mol. Its IUPAC name is 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile
PubChem CID84744706
Molecular FormulaC16H24ClN5
Molecular Weight321.86 g/mol
Exact Mass321.17
IUPAC Name2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile
SMILESCc1nc(C(C#N)N2CCN(C3CCCC3)CC2)c(Cl)n1C
InChIInChI=1S/C16H24ClN5/c1-12-19-15(16(17)20(12)2)14(11-18)22-9-7-21(8-10-22)13-5-3-4-6-13/h13-14H,3-10H2,1-2H3
InChIKeyDUFRBVHVXDDWGT-UHFFFAOYSA-N
XLogP2.51
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile (CID 84744706) is 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile is Cc1nc(C(C#N)N2CCN(C3CCCC3)CC2)c(Cl)n1C.
What is the InChIKey of 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile?
The InChIKey is DUFRBVHVXDDWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5/c1-12-19-15(16(17)20(12)2)14(11-18)22-9-7-21(8-10-22)13-5-3-4-6-13/h13-14H,3-10H2,1-2H3.
What are the key properties of 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile?
2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile has a molecular weight of 321.86 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,2-dimethylimidazol-4-yl)-2-(4-cyclopentylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 84744706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).