3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid

C13H12FN3O4 — CID 63190053

IUPAC3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
SMILESCN1N=C(C(=O)Nc2ccc(C(=O)O)cc2F)CCC1=O
InChIInChI=1S/C13H12FN3O4/c1-17-11(18)5-4-10(16-17)12(19)15-9-3-2-7(13(20)21)6-8(9)14/h2-3,6H,4-5H2,1H3,(H,15,19)(H,20,21)
InChIKeyKXTXDVWNBHIETN-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.07
Rot. Bonds3

About 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid

3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 63190053) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
PubChem CID63190053
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
SMILESCN1N=C(C(=O)Nc2ccc(C(=O)O)cc2F)CCC1=O
InChIInChI=1S/C13H12FN3O4/c1-17-11(18)5-4-10(16-17)12(19)15-9-3-2-7(13(20)21)6-8(9)14/h2-3,6H,4-5H2,1H3,(H,15,19)(H,20,21)
InChIKeyKXTXDVWNBHIETN-UHFFFAOYSA-N
XLogP1.07
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
CID 60825037
N-(4-bromo-2-fluorophenyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 34803866
3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196570
N-(2,5-dimethylphenyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 27285275
3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid
CID 112555172
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775
4-[(3,4-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190261
2-[3-methyl-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]phenoxy]acetic acid
CID 119231693
N-(1,2-dihydroacenaphthylen-5-yl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51111293
3-fluoro-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoic acid
CID 55159058
2-methyl-2-[4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]phenyl]propanoic acid
CID 119254235
3-fluoro-4-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921504

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid (CID 63190053) is 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid is CN1N=C(C(=O)Nc2ccc(C(=O)O)cc2F)CCC1=O.
What is the InChIKey of 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is KXTXDVWNBHIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-17-11(18)5-4-10(16-17)12(19)15-9-3-2-7(13(20)21)6-8(9)14/h2-3,6H,4-5H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid?
3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63190053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).