5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole

C14H16ClN5 — CID 79297390

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CCc1cccnc1
InChIInChI=1S/C14H16ClN5/c1-10-13-14(19(2)18-10)20(12(8-15)17-13)7-5-11-4-3-6-16-9-11/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyKKYCQWIHZLEIPY-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.45
Rot. Bonds4

About 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole (PubChem CID 79297390) has the molecular formula C14H16ClN5 and a molecular weight of 289.77 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
PubChem CID79297390
Molecular FormulaC14H16ClN5
Molecular Weight289.77 g/mol
Exact Mass289.11
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CCc1cccnc1
InChIInChI=1S/C14H16ClN5/c1-10-13-14(19(2)18-10)20(12(8-15)17-13)7-5-11-4-3-6-16-9-11/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyKKYCQWIHZLEIPY-UHFFFAOYSA-N
XLogP2.45
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
CID 79277091
5-(chloromethyl)-6-[2-(4-chlorophenyl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79276825
5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296895
2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
CID 79288614
5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79287958
5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79297314
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole
CID 80685741
5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296823
1,3-dimethyl-6-[2-(3-methylphenyl)ethyl]imidazo[4,5-d]pyrazol-5-amine
CID 79297502
5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
CID 79288113
2-(2-chloroethyl)-6-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine
CID 79278369
3-[2-[5-(chloromethyl)imidazol-1-yl]ethyl]pyridine
CID 66152277

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole (CID 79297390) is 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2CCc1cccnc1.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole?
The InChIKey is KKYCQWIHZLEIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5/c1-10-13-14(19(2)18-10)20(12(8-15)17-13)7-5-11-4-3-6-16-9-11/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole has a molecular weight of 289.77 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).