2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid

C14H12FN3O3 — CID 104669392

IUPAC2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid
SMILESCc1cc(C(=O)Nc2cc(F)ccc2C(=O)O)c(C)nn1
InChIInChI=1S/C14H12FN3O3/c1-7-5-11(8(2)18-17-7)13(19)16-12-6-9(15)3-4-10(12)14(20)21/h3-6H,1-2H3,(H,16,19)(H,20,21)
InChIKeyLNQSMRRRAHYQRK-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.18
Rot. Bonds3

About 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid

2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid (PubChem CID 104669392) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid
PubChem CID104669392
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid
SMILESCc1cc(C(=O)Nc2cc(F)ccc2C(=O)O)c(C)nn1
InChIInChI=1S/C14H12FN3O3/c1-7-5-11(8(2)18-17-7)13(19)16-12-6-9(15)3-4-10(12)14(20)21/h3-6H,1-2H3,(H,16,19)(H,20,21)
InChIKeyLNQSMRRRAHYQRK-UHFFFAOYSA-N
XLogP2.18
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Difluoro-2-[(6-pyridazin-4-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169907274
2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 2771849
2-[5-Propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 58326590
2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 68330935
2-[4-(3,5-Dimethylpyrazol-1-yl)anilino]-4-fluorobenzoic acid
CID 69944797
3,4-Difluoro-2-[(6-methylpyridazin-3-yl)amino]benzoic acid
CID 71103001
5-(3,5-Dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid
CID 139878829
Ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 143734643
Methyl 2-[(6-cyanopyridazine-3-carbonyl)amino]-4,5-difluorobenzoate
CID 156103153
Methyl 4,5-difluoro-2-[[6-(hydroxymethyl)pyridazine-3-carbonyl]amino]benzoate
CID 156103188
Methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate
CID 156103198
2-[[6-(Ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid
CID 156103306

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid (CID 104669392) is 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid is Cc1cc(C(=O)Nc2cc(F)ccc2C(=O)O)c(C)nn1.
What is the InChIKey of 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid?
The InChIKey is LNQSMRRRAHYQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-7-5-11(8(2)18-17-7)13(19)16-12-6-9(15)3-4-10(12)14(20)21/h3-6H,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid?
2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid has a molecular weight of 289.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 104669392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).