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

C13H20ClN5O2 — CID 106240657

IUPAC2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CCOCC(N)=O
InChIInChI=1S/C13H20ClN5O2/c1-4-9-11-13(18(3)17-9)19(12(16-11)8(2)14)5-6-21-7-10(15)20/h8H,4-7H2,1-3H3,(H2,15,20)
InChIKeyXUFPEHZPYXGXPI-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.13
Rot. Bonds7

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

2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide (PubChem CID 106240657) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide
PubChem CID106240657
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Name2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CCOCC(N)=O
InChIInChI=1S/C13H20ClN5O2/c1-4-9-11-13(18(3)17-9)19(12(16-11)8(2)14)5-6-21-7-10(15)20/h8H,4-7H2,1-3H3,(H2,15,20)
InChIKeyXUFPEHZPYXGXPI-UHFFFAOYSA-N
XLogP1.13
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-6-(2-ethoxyethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79299795
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
CID 82942163
2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea
CID 83115519
methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
CID 79300002
3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide
CID 106278716
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-ethoxyethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297389
6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281467
4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
CID 79297320
2-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240491
ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate
CID 79276861

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide?
The IUPAC name of 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide (CID 106240657) is 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide.
What is the SMILES notation for 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide?
The canonical SMILES for 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide is CCc1nn(C)c2c1nc(C(C)Cl)n2CCOCC(N)=O.
What is the InChIKey of 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide?
The InChIKey is XUFPEHZPYXGXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O2/c1-4-9-11-13(18(3)17-9)19(12(16-11)8(2)14)5-6-21-7-10(15)20/h8H,4-7H2,1-3H3,(H2,15,20).
What are the key properties of 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide?
2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide has a molecular weight of 313.79 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide is sourced from PubChem (CID 106240657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).