5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid

C14H14FN3O3 — CID 107881028

IUPAC5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESCN(C)c1cnn(Cc2ccc(F)c(C(=O)O)c2)c(=O)c1
InChIInChI=1S/C14H14FN3O3/c1-17(2)10-6-13(19)18(16-7-10)8-9-3-4-12(15)11(5-9)14(20)21/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyFZFFLUHYPCLBLZ-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.19
Rot. Bonds4

About 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid

5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 107881028) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID107881028
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESCN(C)c1cnn(Cc2ccc(F)c(C(=O)O)c2)c(=O)c1
InChIInChI=1S/C14H14FN3O3/c1-17(2)10-6-13(19)18(16-7-10)8-9-3-4-12(15)11(5-9)14(20)21/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyFZFFLUHYPCLBLZ-UHFFFAOYSA-N
XLogP1.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396882
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 106269647
4-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-N-methylbenzamide
CID 72893419
4-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]benzohydrazide
CID 114398355
2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
CID 87361175
2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
CID 86657096
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114395531
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 114393875
4-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788475
5-[2-aminoethyl(methyl)amino]-2-[(4-chloro-3-fluorophenyl)methyl]pyridazin-3-one
CID 107894341

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid (CID 107881028) is 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid is CN(C)c1cnn(Cc2ccc(F)c(C(=O)O)c2)c(=O)c1.
What is the InChIKey of 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is FZFFLUHYPCLBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-17(2)10-6-13(19)18(16-7-10)8-9-3-4-12(15)11(5-9)14(20)21/h3-7H,8H2,1-2H3,(H,20,21).
What are the key properties of 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid?
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 291.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107881028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).