5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

C13H11ClF2N4 — CID 79297663

IUPAC5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2-c1cc(F)cc(F)c1
InChIInChI=1S/C13H11ClF2N4/c1-7-12-13(19(2)18-7)20(11(6-14)17-12)10-4-8(15)3-9(16)5-10/h3-5H,6H2,1-2H3
InChIKeyFFPZCGNXNJXCOI-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.08
Rot. Bonds2

About 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79297663) has the molecular formula C13H11ClF2N4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79297663
Molecular FormulaC13H11ClF2N4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2-c1cc(F)cc(F)c1
InChIInChI=1S/C13H11ClF2N4/c1-7-12-13(19(2)18-7)20(11(6-14)17-12)10-4-8(15)3-9(16)5-10/h3-5H,6H2,1-2H3
InChIKeyFFPZCGNXNJXCOI-UHFFFAOYSA-N
XLogP3.08
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79297663) is 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2-c1cc(F)cc(F)c1.
What is the InChIKey of 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is FFPZCGNXNJXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4/c1-7-12-13(19(2)18-7)20(11(6-14)17-12)10-4-8(15)3-9(16)5-10/h3-5H,6H2,1-2H3.
What are the key properties of 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 296.71 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).