5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile

C18H12ClFN4O — CID 170750331

IUPAC5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile
SMILESC=Cc1c2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c2nn1C
InChIInChI=1S/C18H12ClFN4O/c1-3-15-11-7-14(22)16(12(8-21)17(11)23-24(15)2)18(25)10-6-9(20)4-5-13(10)19/h3-7H,1,22H2,2H3
InChIKeyWNBLNVUORQUSJD-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.69
Rot. Bonds3

About 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile

5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile (PubChem CID 170750331) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile.

Molecular Properties

Compound Name5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile
PubChem CID170750331
Molecular FormulaC18H12ClFN4O
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Name5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile
SMILESC=Cc1c2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c2nn1C
InChIInChI=1S/C18H12ClFN4O/c1-3-15-11-7-14(22)16(12(8-21)17(11)23-24(15)2)18(25)10-6-9(20)4-5-13(10)19/h3-7H,1,22H2,2H3
InChIKeyWNBLNVUORQUSJD-UHFFFAOYSA-N
XLogP3.69
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile
CID 170750034
(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
CID 170750187
N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750689
7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile
CID 174313602
7-(2-chloro-5-fluorobenzoyl)-6-fluoroquinoline-8-carbonitrile;methane
CID 170750036
7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile
CID 177201794
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile
CID 170750478
(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
CID 170750132
N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide
CID 170750305
6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile
CID 174313914
3-(3-amino-1-methylpyrazole-5-carbonyl)-4-chlorobenzonitrile
CID 156891469
[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201927

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile?
The IUPAC name of 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile (CID 170750331) is 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile.
What is the SMILES notation for 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile?
The canonical SMILES for 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile is C=Cc1c2cc(N)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c2nn1C.
What is the InChIKey of 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile?
The InChIKey is WNBLNVUORQUSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c1-3-15-11-7-14(22)16(12(8-21)17(11)23-24(15)2)18(25)10-6-9(20)4-5-13(10)19/h3-7H,1,22H2,2H3.
What are the key properties of 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile?
5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile has a molecular weight of 354.77 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile is sourced from PubChem (CID 170750331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).