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

C14H12FN3O3 — CID 104669630

IUPAC4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)c(C)nn1
InChIInChI=1S/C14H12FN3O3/c1-7-5-10(8(2)18-17-7)13(19)16-12-4-3-9(14(20)21)6-11(12)15/h3-6H,1-2H3,(H,16,19)(H,20,21)
InChIKeyIBEGCZDSMACNSE-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.18
Rot. Bonds3

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

4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 104669630) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID104669630
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)c(C)nn1
InChIInChI=1S/C14H12FN3O3/c1-7-5-10(8(2)18-17-7)13(19)16-12-4-3-9(14(20)21)6-11(12)15/h3-6H,1-2H3,(H,16,19)(H,20,21)
InChIKeyIBEGCZDSMACNSE-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-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorobenzoic acid
CID 28604629
4-{4-[(4-Fluorophenyl)methylene]-3-methyl-5-oxo-1,2-diazolinyl}benzoic acid
CID 6023475
4-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489125
4-(3,5-Dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid
CID 139878934
4-[[3-Carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 149978591
3-[[3-Carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 151520559
6-(2,6-Difluorophenyl)-4-[4-(2-hydroxypropan-2-yl)anilino]pyridazine-3-carboxamide
CID 153524325
Methyl 4,5-difluoro-2-[[6-(hydroxymethyl)pyridazine-3-carbonyl]amino]benzoate
CID 156103188
2-Methyl-6-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 175554624
4-[4-[(4-Fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 4156301
4-[(4E)-4-[(3-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489126

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid (CID 104669630) is 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)c(C)nn1.
What is the InChIKey of 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is IBEGCZDSMACNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-7-5-10(8(2)18-17-7)13(19)16-12-4-3-9(14(20)21)6-11(12)15/h3-6H,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-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 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 104669630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).