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

C15H16BrClN4 — CID 107576197

IUPAC6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3cc(C)cc(Br)c3)c21
InChIInChI=1S/C15H16BrClN4/c1-4-20-15-14(10(3)19-20)18-13(8-17)21(15)12-6-9(2)5-11(16)7-12/h5-7H,4,8H2,1-3H3
InChIKeyOFWKIPPEQCRSSL-UHFFFAOYSA-N
MW367.68 g/mol
LogP4.36
Rot. Bonds3

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

6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 107576197) has the molecular formula C15H16BrClN4 and a molecular weight of 367.68 g/mol. Its IUPAC name is 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID107576197
Molecular FormulaC15H16BrClN4
Molecular Weight367.68 g/mol
Exact Mass366.02
IUPAC Name6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3cc(C)cc(Br)c3)c21
InChIInChI=1S/C15H16BrClN4/c1-4-20-15-14(10(3)19-20)18-13(8-17)21(15)12-6-9(2)5-11(16)7-12/h5-7H,4,8H2,1-3H3
InChIKeyOFWKIPPEQCRSSL-UHFFFAOYSA-N
XLogP4.36
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.68
LogP ≤ 54.36
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 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 107576197) is 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(-c3cc(C)cc(Br)c3)c21.
What is the InChIKey of 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is OFWKIPPEQCRSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4/c1-4-20-15-14(10(3)19-20)18-13(8-17)21(15)12-6-9(2)5-11(16)7-12/h5-7H,4,8H2,1-3H3.
What are the key properties of 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 367.68 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 107576197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).