3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide

C14H22ClN5O — CID 106278716

IUPAC3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CC(C)(C)C(N)=O
InChIInChI=1S/C14H22ClN5O/c1-6-9-10-12(19(5)18-9)20(11(17-10)8(2)15)7-14(3,4)13(16)21/h8H,6-7H2,1-5H3,(H2,16,21)
InChIKeyBIPUEGUUSLOFNR-UHFFFAOYSA-N
MW311.82 g/mol
LogP2.14
Rot. Bonds5

About 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide

3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide (PubChem CID 106278716) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide
PubChem CID106278716
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC Name3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CC(C)(C)C(N)=O
InChIInChI=1S/C14H22ClN5O/c1-6-9-10-12(19(5)18-9)20(11(17-10)8(2)15)7-14(3,4)13(16)21/h8H,6-7H2,1-5H3,(H2,16,21)
InChIKeyBIPUEGUUSLOFNR-UHFFFAOYSA-N
XLogP2.14
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea
CID 83115519
2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide
CID 106240657
methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
CID 79300002
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(5-methylhexyl)imidazo[4,5-d]pyrazole
CID 115326650
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole
CID 79300017
5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 103462992
5-(1-chloroethyl)-6-(2-ethoxyethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79299795
6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281467
5-(1-chloroethyl)-3-ethyl-6-(3-ethylpentan-3-yl)-1-methylimidazo[4,5-d]pyrazole
CID 79281064
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
CID 82942163
3-(5-amino-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl)-N,2,2-trimethylpropanamide
CID 106278600
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79300144

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide (CID 106278716) is 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide is CCc1nn(C)c2c1nc(C(C)Cl)n2CC(C)(C)C(N)=O.
What is the InChIKey of 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide?
The InChIKey is BIPUEGUUSLOFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c1-6-9-10-12(19(5)18-9)20(11(17-10)8(2)15)7-14(3,4)13(16)21/h8H,6-7H2,1-5H3,(H2,16,21).
What are the key properties of 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide?
3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide has a molecular weight of 311.82 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 106278716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).