4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid

C12H7FN4O2 — CID 80508400

IUPAC4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid
SMILESN#Cc1ccnnc1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H7FN4O2/c13-9-5-7(12(18)19)1-2-10(9)16-11-8(6-14)3-4-15-17-11/h1-5H,(H,16,17)(H,18,19)
InChIKeyLODZAXFDJAQMSL-UHFFFAOYSA-N
MW258.21 g/mol
LogP1.93
Rot. Bonds3

About 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid

4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid (PubChem CID 80508400) has the molecular formula C12H7FN4O2 and a molecular weight of 258.21 g/mol. Its IUPAC name is 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid
PubChem CID80508400
Molecular FormulaC12H7FN4O2
Molecular Weight258.21 g/mol
Exact Mass258.06
IUPAC Name4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid
SMILESN#Cc1ccnnc1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H7FN4O2/c13-9-5-7(12(18)19)1-2-10(9)16-11-8(6-14)3-4-15-17-11/h1-5H,(H,16,17)(H,18,19)
InChIKeyLODZAXFDJAQMSL-UHFFFAOYSA-N
XLogP1.93
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 43517028
4-(5-amino-4-cyano-1H-pyrazol-1-yl)benzoic acid
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4-(3-Benzamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477597
4-[4-Cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid
CID 59477900
4-(3-Acetamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477952
4-((1-methyl-1H-pyrazol-3-yl)amino)benzoic acid
CID 79779160
3,4-Difluoro-2-(triazin-4-ylamino)benzoic acid
CID 70562624
4-{[6-(3-Fluorophenyl)pyridazin-3-YL]-amino}benzoic acid
CID 25219799
4-{[6-(4-Fluorophenyl)pyridazin-3-YL]-amino}benzoic acid
CID 25219800
4-[(3-Cyano-2-pyridinyl)amino]-3-fluorobenzoic acid
CID 55158301
6-(2-Cyano-3-fluoroanilino)pyridazine-3-carboxylic acid
CID 60792269
6-(3-Cyano-4-fluoroanilino)pyridazine-3-carboxylic acid
CID 62315659

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid (CID 80508400) is 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid is N#Cc1ccnnc1Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid?
The InChIKey is LODZAXFDJAQMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O2/c13-9-5-7(12(18)19)1-2-10(9)16-11-8(6-14)3-4-15-17-11/h1-5H,(H,16,17)(H,18,19).
What are the key properties of 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid?
4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid has a molecular weight of 258.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanopyridazin-3-yl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 80508400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).