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

C20H13ClFN5O — CID 144991227

IUPAC4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1c2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(C=O)c3Cl)ccc2nn1C
InChIInChI=1S/C20H13ClFN5O/c1-11-15-8-14(5-6-17(15)25-26(11)2)27-19(21)18(10-28)24-20(27)12-3-4-13(9-23)16(22)7-12/h3-8,10H,1-2H3
InChIKeyUKXAMRNJZNTYMB-UHFFFAOYSA-N
MW393.81 g/mol
LogP4.21
Rot. Bonds3

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

4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 144991227) has the molecular formula C20H13ClFN5O and a molecular weight of 393.81 g/mol. Its IUPAC name is 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile
PubChem CID144991227
Molecular FormulaC20H13ClFN5O
Molecular Weight393.81 g/mol
Exact Mass393.08
IUPAC Name4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1c2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(C=O)c3Cl)ccc2nn1C
InChIInChI=1S/C20H13ClFN5O/c1-11-15-8-14(5-6-17(15)25-26(11)2)27-19(21)18(10-28)24-20(27)12-3-4-13(9-23)16(22)7-12/h3-8,10H,1-2H3
InChIKeyUKXAMRNJZNTYMB-UHFFFAOYSA-N
XLogP4.21
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile (CID 144991227) is 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile is Cc1c2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(C=O)c3Cl)ccc2nn1C.
What is the InChIKey of 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is UKXAMRNJZNTYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O/c1-11-15-8-14(5-6-17(15)25-26(11)2)27-19(21)18(10-28)24-20(27)12-3-4-13(9-23)16(22)7-12/h3-8,10H,1-2H3.
What are the key properties of 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile?
4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 393.81 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 144991227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).