6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole

C15H16BrClN4 — CID 79284600

IUPAC6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(Cc3ccccc3Br)c21
InChIInChI=1S/C15H16BrClN4/c1-3-21-15-14(10(2)19-21)18-13(8-17)20(15)9-11-6-4-5-7-12(11)16/h4-7H,3,8-9H2,1-2H3
InChIKeyIKBFWFGMSHDFQJ-UHFFFAOYSA-N
MW367.68 g/mol
LogP4.11
Rot. Bonds4

About 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole

6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 79284600) has the molecular formula C15H16BrClN4 and a molecular weight of 367.68 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID79284600
Molecular FormulaC15H16BrClN4
Molecular Weight367.68 g/mol
Exact Mass366.02
IUPAC Name6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(Cc3ccccc3Br)c21
InChIInChI=1S/C15H16BrClN4/c1-3-21-15-14(10(2)19-21)18-13(8-17)20(15)9-11-6-4-5-7-12(11)16/h4-7H,3,8-9H2,1-2H3
InChIKeyIKBFWFGMSHDFQJ-UHFFFAOYSA-N
XLogP4.11
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.68
LogP ≤ 54.11
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-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 79284600) is 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(Cc3ccccc3Br)c21.
What is the InChIKey of 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is IKBFWFGMSHDFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4/c1-3-21-15-14(10(2)19-21)18-13(8-17)20(15)9-11-6-4-5-7-12(11)16/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 367.68 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methyl]-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79284600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).