5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole

C15H16ClFN4 — CID 79281545

IUPAC5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2-c1cc(C)cc(F)c1
InChIInChI=1S/C15H16ClFN4/c1-4-12-14-15(20(3)19-12)21(13(8-16)18-14)11-6-9(2)5-10(17)7-11/h5-7H,4,8H2,1-3H3
InChIKeyYPMIPZXOPWQUHB-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.51
Rot. Bonds3

About 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole

5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole (PubChem CID 79281545) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole
PubChem CID79281545
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC Name5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2-c1cc(C)cc(F)c1
InChIInChI=1S/C15H16ClFN4/c1-4-12-14-15(20(3)19-12)21(13(8-16)18-14)11-6-9(2)5-10(17)7-11/h5-7H,4,8H2,1-3H3
InChIKeyYPMIPZXOPWQUHB-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole (CID 79281545) is 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCl)n2-c1cc(C)cc(F)c1.
What is the InChIKey of 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole?
The InChIKey is YPMIPZXOPWQUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-4-12-14-15(20(3)19-12)21(13(8-16)18-14)11-6-9(2)5-10(17)7-11/h5-7H,4,8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole has a molecular weight of 306.77 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79281545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).