5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

C15H16Cl2N4 — CID 79273002

IUPAC5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2Cc1ccccc1Cl
InChIInChI=1S/C15H16Cl2N4/c1-10-14-15(20(2)19-10)21(13(18-14)7-8-16)9-11-5-3-4-6-12(11)17/h3-6H,7-9H2,1-2H3
InChIKeyPAHJPOMGJUBRHQ-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.56
Rot. Bonds4

About 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79273002) has the molecular formula C15H16Cl2N4 and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79273002
Molecular FormulaC15H16Cl2N4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Name5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2Cc1ccccc1Cl
InChIInChI=1S/C15H16Cl2N4/c1-10-14-15(20(2)19-10)21(13(18-14)7-8-16)9-11-5-3-4-6-12(11)17/h3-6H,7-9H2,1-2H3
InChIKeyPAHJPOMGJUBRHQ-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79273002) is 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2Cc1ccccc1Cl.
What is the InChIKey of 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is PAHJPOMGJUBRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4/c1-10-14-15(20(2)19-10)21(13(18-14)7-8-16)9-11-5-3-4-6-12(11)17/h3-6H,7-9H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 323.23 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79273002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).