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

C14H11ClFN5 — CID 82683636

IUPAC2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile
SMILESCc1nn(C)c2c1nc(CCl)n2-c1ccc(F)cc1C#N
InChIInChI=1S/C14H11ClFN5/c1-8-13-14(20(2)19-8)21(12(6-15)18-13)11-4-3-10(16)5-9(11)7-17/h3-5H,6H2,1-2H3
InChIKeyQLXJWJFROAXUNE-UHFFFAOYSA-N
MW303.73 g/mol
LogP2.82
Rot. Bonds2

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

2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile (PubChem CID 82683636) has the molecular formula C14H11ClFN5 and a molecular weight of 303.73 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile
PubChem CID82683636
Molecular FormulaC14H11ClFN5
Molecular Weight303.73 g/mol
Exact Mass303.07
IUPAC Name2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile
SMILESCc1nn(C)c2c1nc(CCl)n2-c1ccc(F)cc1C#N
InChIInChI=1S/C14H11ClFN5/c1-8-13-14(20(2)19-8)21(12(6-15)18-13)11-4-3-10(16)5-9(11)7-17/h3-5H,6H2,1-2H3
InChIKeyQLXJWJFROAXUNE-UHFFFAOYSA-N
XLogP2.82
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 52.82
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 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile (CID 82683636) is 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile is Cc1nn(C)c2c1nc(CCl)n2-c1ccc(F)cc1C#N.
What is the InChIKey of 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile?
The InChIKey is QLXJWJFROAXUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5/c1-8-13-14(20(2)19-8)21(12(6-15)18-13)11-4-3-10(16)5-9(11)7-17/h3-5H,6H2,1-2H3.
What are the key properties of 2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile?
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile has a molecular weight of 303.73 g/mol, XLogP of 2.82, 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]-5-fluorobenzonitrile is sourced from PubChem (CID 82683636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).