5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

C14H13ClF2N4 — CID 79275819

IUPAC5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2Cc1cc(F)ccc1F
InChIInChI=1S/C14H13ClF2N4/c1-8-13-14(20(2)19-8)21(12(6-15)18-13)7-9-5-10(16)3-4-11(9)17/h3-5H,6-7H2,1-2H3
InChIKeyNSBNFUDYQZEYCJ-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.14
Rot. Bonds3

About 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79275819) has the molecular formula C14H13ClF2N4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79275819
Molecular FormulaC14H13ClF2N4
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2Cc1cc(F)ccc1F
InChIInChI=1S/C14H13ClF2N4/c1-8-13-14(20(2)19-8)21(12(6-15)18-13)7-9-5-10(16)3-4-11(9)17/h3-5H,6-7H2,1-2H3
InChIKeyNSBNFUDYQZEYCJ-UHFFFAOYSA-N
XLogP3.14
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.14
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-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79275819) is 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2Cc1cc(F)ccc1F.
What is the InChIKey of 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is NSBNFUDYQZEYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4/c1-8-13-14(20(2)19-8)21(12(6-15)18-13)7-9-5-10(16)3-4-11(9)17/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 310.74 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79275819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).