4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine

C14H24ClN5 — CID 79307730

IUPAC4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine
SMILESCCn1nc(C)c2nc(CCl)n(CCCCN(C)C)c21
InChIInChI=1S/C14H24ClN5/c1-5-20-14-13(11(2)17-20)16-12(10-15)19(14)9-7-6-8-18(3)4/h5-10H2,1-4H3
InChIKeyVILQMXHLFJXWFO-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.64
Rot. Bonds7

About 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine

4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine (PubChem CID 79307730) has the molecular formula C14H24ClN5 and a molecular weight of 297.83 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine
PubChem CID79307730
Molecular FormulaC14H24ClN5
Molecular Weight297.83 g/mol
Exact Mass297.17
IUPAC Name4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine
SMILESCCn1nc(C)c2nc(CCl)n(CCCCN(C)C)c21
InChIInChI=1S/C14H24ClN5/c1-5-20-14-13(11(2)17-20)16-12(10-15)19(14)9-7-6-8-18(3)4/h5-10H2,1-4H3
InChIKeyVILQMXHLFJXWFO-UHFFFAOYSA-N
XLogP2.64
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropan-1-amine
CID 79307619
5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole
CID 79307830
5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole
CID 79305845
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-3-yl)ethyl]imidazo[4,5-d]pyrazole
CID 106105842
5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole
CID 115521013
5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole
CID 79307117
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole
CID 80685741
2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79308237
5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole
CID 79284035
N-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-N-methylbutan-2-amine
CID 106004884
2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
CID 79308329
5-(chloromethyl)-1-ethyl-3-methyl-6-[(2-methylcyclopentyl)methyl]imidazo[4,5-d]pyrazole
CID 107419723

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine (CID 79307730) is 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine is CCn1nc(C)c2nc(CCl)n(CCCCN(C)C)c21.
What is the InChIKey of 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is VILQMXHLFJXWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN5/c1-5-20-14-13(11(2)17-20)16-12(10-15)19(14)9-7-6-8-18(3)4/h5-10H2,1-4H3.
What are the key properties of 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine?
4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 79307730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).