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

C16H19ClN4 — CID 79284171

IUPAC5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3cc(C)cc(C)c3)c21
InChIInChI=1S/C16H19ClN4/c1-5-20-16-15(12(4)19-20)18-14(9-17)21(16)13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3
InChIKeyPVTRZJNDXZINHA-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.91
Rot. Bonds3

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

5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 79284171) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID79284171
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3cc(C)cc(C)c3)c21
InChIInChI=1S/C16H19ClN4/c1-5-20-16-15(12(4)19-20)18-14(9-17)21(16)13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3
InChIKeyPVTRZJNDXZINHA-UHFFFAOYSA-N
XLogP3.91
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.91
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-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 79284171) is 5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(-c3cc(C)cc(C)c3)c21.
What is the InChIKey of 5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is PVTRZJNDXZINHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-5-20-16-15(12(4)19-20)18-14(9-17)21(16)13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3.
What are the key properties of 5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 302.81 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79284171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).