4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile

C20H15ClFN5 — CID 166907714

IUPAC4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1nc(-c2ccc(C#N)c(F)c2)n(-c2ccc3nn(C)c(C)c3c2)c1Cl
InChIInChI=1S/C20H15ClFN5/c1-11-19(21)27(15-6-7-18-16(9-15)12(2)26(3)25-18)20(24-11)13-4-5-14(10-23)17(22)8-13/h4-9H,1-3H3
InChIKeyAHJLQJCGLSIEHQ-UHFFFAOYSA-N
MW379.83 g/mol
LogP4.71
Rot. Bonds2

About 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile

4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 166907714) has the molecular formula C20H15ClFN5 and a molecular weight of 379.83 g/mol. Its IUPAC name is 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
PubChem CID166907714
Molecular FormulaC20H15ClFN5
Molecular Weight379.83 g/mol
Exact Mass379.10
IUPAC Name4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1nc(-c2ccc(C#N)c(F)c2)n(-c2ccc3nn(C)c(C)c3c2)c1Cl
InChIInChI=1S/C20H15ClFN5/c1-11-19(21)27(15-6-7-18-16(9-15)12(2)26(3)25-18)20(24-11)13-4-5-14(10-23)17(22)8-13/h4-9H,1-3H3
InChIKeyAHJLQJCGLSIEHQ-UHFFFAOYSA-N
XLogP4.71
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile (CID 166907714) is 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile is Cc1nc(-c2ccc(C#N)c(F)c2)n(-c2ccc3nn(C)c(C)c3c2)c1Cl.
What is the InChIKey of 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is AHJLQJCGLSIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5/c1-11-19(21)27(15-6-7-18-16(9-15)12(2)26(3)25-18)20(24-11)13-4-5-14(10-23)17(22)8-13/h4-9H,1-3H3.
What are the key properties of 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile?
4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 379.83 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166907714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).