5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one

C14H20ClN5O — CID 79276862

IUPAC5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCC(=O)N(C)C1
InChIInChI=1S/C14H20ClN5O/c1-9-13-14(19(3)17-9)20(11(16-13)6-7-15)10-4-5-12(21)18(2)8-10/h10H,4-8H2,1-3H3
InChIKeyCFCAMGYVNTWYEU-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.65
Rot. Bonds3

About 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one

5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one (PubChem CID 79276862) has the molecular formula C14H20ClN5O and a molecular weight of 309.80 g/mol. Its IUPAC name is 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one
PubChem CID79276862
Molecular FormulaC14H20ClN5O
Molecular Weight309.80 g/mol
Exact Mass309.14
IUPAC Name5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCC(=O)N(C)C1
InChIInChI=1S/C14H20ClN5O/c1-9-13-14(19(3)17-9)20(11(16-13)6-7-15)10-4-5-12(21)18(2)8-10/h10H,4-8H2,1-3H3
InChIKeyCFCAMGYVNTWYEU-UHFFFAOYSA-N
XLogP1.65
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.65
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-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one (CID 79276862) is 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one is Cc1nn(C)c2c1nc(CCCl)n2C1CCC(=O)N(C)C1.
What is the InChIKey of 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one?
The InChIKey is CFCAMGYVNTWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-9-13-14(19(3)17-9)20(11(16-13)6-7-15)10-4-5-12(21)18(2)8-10/h10H,4-8H2,1-3H3.
What are the key properties of 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one?
5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one has a molecular weight of 309.80 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 79276862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).