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

C14H22ClN5O — CID 115357080

IUPACN-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide
SMILESCCc1nn(C)c2c1nc(CCl)n2CC(=O)NC(C)(C)C
InChIInChI=1S/C14H22ClN5O/c1-6-9-12-13(19(5)18-9)20(10(7-15)16-12)8-11(21)17-14(2,3)4/h6-8H2,1-5H3,(H,17,21)
InChIKeyJEWGYZOKFDRLRR-UHFFFAOYSA-N
MW311.82 g/mol
LogP1.99
Rot. Bonds4

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

N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide (PubChem CID 115357080) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide
PubChem CID115357080
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC NameN-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide
SMILESCCc1nn(C)c2c1nc(CCl)n2CC(=O)NC(C)(C)C
InChIInChI=1S/C14H22ClN5O/c1-6-9-12-13(19(5)18-9)20(10(7-15)16-12)8-11(21)17-14(2,3)4/h6-8H2,1-5H3,(H,17,21)
InChIKeyJEWGYZOKFDRLRR-UHFFFAOYSA-N
XLogP1.99
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 51.99
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

N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357093
2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
CID 79299729
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
CID 79304895
3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylpropanamide
CID 79378566
5-(chloromethyl)-6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79300573
N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357088
1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropan-2-amine
CID 79300638
5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79281035
4-[2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]morpholine
CID 79281623
methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
CID 79300353
5-(chloromethyl)-3-ethyl-1-methyl-6-[(4-methylcyclohexyl)methyl]imidazo[4,5-d]pyrazole
CID 79281534
5-(chloromethyl)-3-ethyl-6-(3-methoxy-2-methylpropyl)-1-methylimidazo[4,5-d]pyrazole
CID 79300218

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide (CID 115357080) is N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide is CCc1nn(C)c2c1nc(CCl)n2CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The InChIKey is JEWGYZOKFDRLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c1-6-9-12-13(19(5)18-9)20(10(7-15)16-12)8-11(21)17-14(2,3)4/h6-8H2,1-5H3,(H,17,21).
What are the key properties of N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide?
N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide has a molecular weight of 311.82 g/mol, XLogP of 1.99, 4 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)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide is sourced from PubChem (CID 115357080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).