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

C14H17ClN4O — CID 79296823

IUPAC5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CCc1ccco1
InChIInChI=1S/C14H17ClN4O/c1-10-13-14(18(2)17-10)19(12(16-13)5-7-15)8-6-11-4-3-9-20-11/h3-4,9H,5-8H2,1-2H3
InChIKeyMTCIEHIRLRVNIV-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.70
Rot. Bonds5

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

5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79296823) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79296823
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CCc1ccco1
InChIInChI=1S/C14H17ClN4O/c1-10-13-14(18(2)17-10)19(12(16-13)5-7-15)8-6-11-4-3-9-20-11/h3-4,9H,5-8H2,1-2H3
InChIKeyMTCIEHIRLRVNIV-UHFFFAOYSA-N
XLogP2.70
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79296823) is 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2CCc1ccco1.
What is the InChIKey of 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is MTCIEHIRLRVNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-10-13-14(18(2)17-10)19(12(16-13)5-7-15)8-6-11-4-3-9-20-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 292.77 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79296823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).