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

C14H13Cl2FN4 — CID 79284447

IUPAC6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C14H13Cl2FN4/c1-3-20-14-13(8(2)19-20)18-12(7-15)21(14)9-4-5-11(17)10(16)6-9/h4-6H,3,7H2,1-2H3
InChIKeyOVMHVHYMTORPNJ-UHFFFAOYSA-N
MW327.19 g/mol
LogP4.08
Rot. Bonds3

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

6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 79284447) has the molecular formula C14H13Cl2FN4 and a molecular weight of 327.19 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID79284447
Molecular FormulaC14H13Cl2FN4
Molecular Weight327.19 g/mol
Exact Mass326.05
IUPAC Name6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C14H13Cl2FN4/c1-3-20-14-13(8(2)19-20)18-12(7-15)21(14)9-4-5-11(17)10(16)6-9/h4-6H,3,7H2,1-2H3
InChIKeyOVMHVHYMTORPNJ-UHFFFAOYSA-N
XLogP4.08
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 54.08
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-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 79284447) is 6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(-c3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is OVMHVHYMTORPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN4/c1-3-20-14-13(8(2)19-20)18-12(7-15)21(14)9-4-5-11(17)10(16)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 327.19 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79284447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).