3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile

C15H14ClN5 — CID 79281006

IUPAC3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
SMILESCCc1nn(C)c2c1nc(CCl)n2-c1cccc(C#N)c1
InChIInChI=1S/C15H14ClN5/c1-3-12-14-15(20(2)19-12)21(13(8-16)18-14)11-6-4-5-10(7-11)9-17/h4-7H,3,8H2,1-2H3
InChIKeyUNCIUUPBSYKFQA-UHFFFAOYSA-N
MW299.77 g/mol
LogP2.93
Rot. Bonds3

About 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile

3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile (PubChem CID 79281006) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
PubChem CID79281006
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
SMILESCCc1nn(C)c2c1nc(CCl)n2-c1cccc(C#N)c1
InChIInChI=1S/C15H14ClN5/c1-3-12-14-15(20(2)19-12)21(13(8-16)18-14)11-6-4-5-10(7-11)9-17/h4-7H,3,8H2,1-2H3
InChIKeyUNCIUUPBSYKFQA-UHFFFAOYSA-N
XLogP2.93
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-6-(3-chlorophenyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79282573
3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
CID 79302926
5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole
CID 79281545
5-(chloromethyl)-6-(2,4-dichlorophenyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281894
3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
CID 79275260
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574
6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 107638160
4-(5-amino-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl)-3-bromobenzonitrile
CID 107791678
5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole
CID 79282481
5-(1-chloroethyl)-6-(3-chlorophenyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79282473
5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole
CID 79282877
3-ethyl-1-methyl-6-(3-propan-2-ylphenyl)imidazo[4,5-d]pyrazol-5-amine
CID 79279585

Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile?
The IUPAC name of 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile (CID 79281006) is 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile.
What is the SMILES notation for 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile?
The canonical SMILES for 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile is CCc1nn(C)c2c1nc(CCl)n2-c1cccc(C#N)c1.
What is the InChIKey of 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile?
The InChIKey is UNCIUUPBSYKFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-3-12-14-15(20(2)19-12)21(13(8-16)18-14)11-6-4-5-10(7-11)9-17/h4-7H,3,8H2,1-2H3.
What are the key properties of 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile?
3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile has a molecular weight of 299.77 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile is sourced from PubChem (CID 79281006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).