5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

C15H16Cl2N4 — CID 79282573

IUPAC5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2-c1cccc(Cl)c1
InChIInChI=1S/C15H16Cl2N4/c1-3-5-12-14-15(20(2)19-12)21(13(9-16)18-14)11-7-4-6-10(17)8-11/h4,6-8H,3,5,9H2,1-2H3
InChIKeyHLRNCMCKVXVZQB-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.10
Rot. Bonds4

About 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (PubChem CID 79282573) has the molecular formula C15H16Cl2N4 and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
PubChem CID79282573
Molecular FormulaC15H16Cl2N4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Name5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2-c1cccc(Cl)c1
InChIInChI=1S/C15H16Cl2N4/c1-3-5-12-14-15(20(2)19-12)21(13(9-16)18-14)11-7-4-6-10(17)8-11/h4,6-8H,3,5,9H2,1-2H3
InChIKeyHLRNCMCKVXVZQB-UHFFFAOYSA-N
XLogP4.10
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.10
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-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (CID 79282573) is 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCl)n2-c1cccc(Cl)c1.
What is the InChIKey of 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The InChIKey is HLRNCMCKVXVZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4/c1-3-5-12-14-15(20(2)19-12)21(13(9-16)18-14)11-7-4-6-10(17)8-11/h4,6-8H,3,5,9H2,1-2H3.
What are the key properties of 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole has a molecular weight of 323.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79282573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).