N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide

C13H20ClN5O — CID 115357093

IUPACN-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
SMILESCc1nn(C)c2c1nc(CCl)n2CC(=O)NC(C)(C)C
InChIInChI=1S/C13H20ClN5O/c1-8-11-12(18(5)17-8)19(9(6-14)15-11)7-10(20)16-13(2,3)4/h6-7H2,1-5H3,(H,16,20)
InChIKeyHLENHSZZRWQJNW-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.73
Rot. Bonds3

About N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide

N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide (PubChem CID 115357093) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
PubChem CID115357093
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC NameN-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
SMILESCc1nn(C)c2c1nc(CCl)n2CC(=O)NC(C)(C)C
InChIInChI=1S/C13H20ClN5O/c1-8-11-12(18(5)17-8)19(9(6-14)15-11)7-10(20)16-13(2,3)4/h6-7H2,1-5H3,(H,16,20)
InChIKeyHLENHSZZRWQJNW-UHFFFAOYSA-N
XLogP1.73
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357080
N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357088
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
CID 79304895
2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
CID 79308329
2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
CID 79299729
5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole
CID 106294984
5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
CID 79288113
5-(chloromethyl)-1,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)imidazo[4,5-d]pyrazole
CID 79297185
5-(chloromethyl)-6-[2-(4-chlorophenyl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79276825
5-(chloromethyl)-6-(2-cyclopropylpropyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 113475688
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105
5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79288195

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide (CID 115357093) is N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide is Cc1nn(C)c2c1nc(CCl)n2CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The InChIKey is HLENHSZZRWQJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-8-11-12(18(5)17-8)19(9(6-14)15-11)7-10(20)16-13(2,3)4/h6-7H2,1-5H3,(H,16,20).
What are the key properties of N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide?
N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide has a molecular weight of 297.79 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide is sourced from PubChem (CID 115357093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).