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

C15H16Cl2N4 — CID 107637912

IUPAC5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3cc(C)ccc3Cl)c21
InChIInChI=1S/C15H16Cl2N4/c1-4-20-15-14(10(3)19-20)18-13(8-16)21(15)12-7-9(2)5-6-11(12)17/h5-7H,4,8H2,1-3H3
InChIKeyCNKNSPYTBDKUDJ-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.25
Rot. Bonds3

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

5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 107637912) has the molecular formula C15H16Cl2N4 and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID107637912
Molecular FormulaC15H16Cl2N4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Name5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3cc(C)ccc3Cl)c21
InChIInChI=1S/C15H16Cl2N4/c1-4-20-15-14(10(3)19-20)18-13(8-16)21(15)12-7-9(2)5-6-11(12)17/h5-7H,4,8H2,1-3H3
InChIKeyCNKNSPYTBDKUDJ-UHFFFAOYSA-N
XLogP4.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.25
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-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 107637912) is 5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(-c3cc(C)ccc3Cl)c21.
What is the InChIKey of 5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is CNKNSPYTBDKUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4/c1-4-20-15-14(10(3)19-20)18-13(8-16)21(15)12-7-9(2)5-6-11(12)17/h5-7H,4,8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 323.23 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 107637912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).