2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile

C15H14ClN5 — CID 107799719

IUPAC2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile
SMILESCc1cccc(-n2c(CCl)nc3c(C)nn(C)c32)c1C#N
InChIInChI=1S/C15H14ClN5/c1-9-5-4-6-12(11(9)8-17)21-13(7-16)18-14-10(2)19-20(3)15(14)21/h4-6H,7H2,1-3H3
InChIKeyLAQDPIJGENTQQG-UHFFFAOYSA-N
MW299.77 g/mol
LogP2.99
Rot. Bonds2

About 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile

2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile (PubChem CID 107799719) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile
PubChem CID107799719
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile
SMILESCc1cccc(-n2c(CCl)nc3c(C)nn(C)c32)c1C#N
InChIInChI=1S/C15H14ClN5/c1-9-5-4-6-12(11(9)8-17)21-13(7-16)18-14-10(2)19-20(3)15(14)21/h4-6H,7H2,1-3H3
InChIKeyLAQDPIJGENTQQG-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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

2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-fluorobenzonitrile
CID 79277087
5-(chloromethyl)-6-(2,3-dimethylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297311
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile
CID 107799721
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylaniline
CID 106760346
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile
CID 82683636
2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile
CID 107799678
5-(chloromethyl)-6-(4-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297169
5-(chloromethyl)-6-(2,5-dibromophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297324
5-(2-chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79277389
6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297526
5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole
CID 79276393
5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297663

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile?
The IUPAC name of 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile (CID 107799719) is 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile?
The canonical SMILES for 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile is Cc1cccc(-n2c(CCl)nc3c(C)nn(C)c32)c1C#N.
What is the InChIKey of 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile?
The InChIKey is LAQDPIJGENTQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-9-5-4-6-12(11(9)8-17)21-13(7-16)18-14-10(2)19-20(3)15(14)21/h4-6H,7H2,1-3H3.
What are the key properties of 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile?
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile has a molecular weight of 299.77 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile is sourced from PubChem (CID 107799719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).