3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile

C15H14ClN5 — CID 79275260

IUPAC3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(C#N)c1
InChIInChI=1S/C15H14ClN5/c1-9(16)14-18-13-10(2)19-20(3)15(13)21(14)12-6-4-5-11(7-12)8-17/h4-7,9H,1-3H3
InChIKeyNUBCSRHXNOXPLJ-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.24
Rot. Bonds2

About 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile

3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile (PubChem CID 79275260) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
PubChem CID79275260
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(C#N)c1
InChIInChI=1S/C15H14ClN5/c1-9(16)14-18-13-10(2)19-20(3)15(13)21(14)12-6-4-5-11(7-12)8-17/h4-7,9H,1-3H3
InChIKeyNUBCSRHXNOXPLJ-UHFFFAOYSA-N
XLogP3.24
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile?
The IUPAC name of 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile (CID 79275260) is 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile.
What is the SMILES notation for 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile?
The canonical SMILES for 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile is Cc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(C#N)c1.
What is the InChIKey of 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile?
The InChIKey is NUBCSRHXNOXPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-9(16)14-18-13-10(2)19-20(3)15(13)21(14)12-6-4-5-11(7-12)8-17/h4-7,9H,1-3H3.
What are the key properties of 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile?
3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile has a molecular weight of 299.77 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile is sourced from PubChem (CID 79275260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).