5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

C15H16ClFN4 — CID 79273444

IUPAC5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1ccc(-n2c(CCCl)nc3c(C)nn(C)c32)cc1F
InChIInChI=1S/C15H16ClFN4/c1-9-4-5-11(8-12(9)17)21-13(6-7-16)18-14-10(2)19-20(3)15(14)21/h4-5,8H,6-7H2,1-3H3
InChIKeyGCSFAIXOXDMISS-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.30
Rot. Bonds3

About 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79273444) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79273444
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC Name5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1ccc(-n2c(CCCl)nc3c(C)nn(C)c32)cc1F
InChIInChI=1S/C15H16ClFN4/c1-9-4-5-11(8-12(9)17)21-13(6-7-16)18-14-10(2)19-20(3)15(14)21/h4-5,8H,6-7H2,1-3H3
InChIKeyGCSFAIXOXDMISS-UHFFFAOYSA-N
XLogP3.30
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-6-(3,4-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273150
5-(2-chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79277389
5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79276573
6-chloro-2-(2-chloroethyl)-1-(3-fluoro-4-methylphenyl)benzimidazole
CID 115470935
5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297663
5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole
CID 79276536
2-(2-chloroethyl)-3-(4-fluoro-3-methylphenyl)-7-methylimidazo[4,5-b]pyridine
CID 79275507
5-(chloromethyl)-6-(4-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297169
6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79275792
6-(4-chloro-3-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 107622373
5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole
CID 79276393
6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297526

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79273444) is 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1ccc(-n2c(CCCl)nc3c(C)nn(C)c32)cc1F.
What is the InChIKey of 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is GCSFAIXOXDMISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-9-4-5-11(8-12(9)17)21-13(6-7-16)18-14-10(2)19-20(3)15(14)21/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 306.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79273444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).