5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole

C13H15ClN4O — CID 79296895

IUPAC5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CCc1ccco1
InChIInChI=1S/C13H15ClN4O/c1-9-12-13(17(2)16-9)18(11(8-14)15-12)6-5-10-4-3-7-19-10/h3-4,7H,5-6,8H2,1-2H3
InChIKeyZNHVHOCKAANSNV-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.65
Rot. Bonds4

About 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole

5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79296895) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79296895
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CCc1ccco1
InChIInChI=1S/C13H15ClN4O/c1-9-12-13(17(2)16-9)18(11(8-14)15-12)6-5-10-4-3-7-19-10/h3-4,7H,5-6,8H2,1-2H3
InChIKeyZNHVHOCKAANSNV-UHFFFAOYSA-N
XLogP2.65
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.65
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-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296823
5-(1-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296969
2-(chloromethyl)-1-[2-(furan-2-yl)ethyl]-4-methylbenzimidazole
CID 114041763
5-(chloromethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
CID 79297390
5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79297314
2-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-4-methyl-1,3-thiazole
CID 79288614
2-[6-(furan-2-ylmethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
CID 79274054
5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79288195
5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79287958
5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273002
5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
CID 79288113
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-3-yl)ethyl]imidazo[4,5-d]pyrazole
CID 106105842

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79296895) is 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2CCc1ccco1.
What is the InChIKey of 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is ZNHVHOCKAANSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-9-12-13(17(2)16-9)18(11(8-14)15-12)6-5-10-4-3-7-19-10/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 278.74 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79296895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).