2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid

C15H14FN3O3 — CID 69307267

IUPAC2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
SMILESO=C1CCC2=C(N1)C(Cc1ccc(F)c(C(=O)O)c1)=NNC2
InChIInChI=1S/C15H14FN3O3/c16-11-3-1-8(5-10(11)15(21)22)6-12-14-9(7-17-19-12)2-4-13(20)18-14/h1,3,5,17H,2,4,6-7H2,(H,18,20)(H,21,22)
InChIKeyFVILCZZWWYILQS-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.19
Rot. Bonds3

About 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid

2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid (PubChem CID 69307267) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
PubChem CID69307267
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
SMILESO=C1CCC2=C(N1)C(Cc1ccc(F)c(C(=O)O)c1)=NNC2
InChIInChI=1S/C15H14FN3O3/c16-11-3-1-8(5-10(11)15(21)22)6-12-14-9(7-17-19-12)2-4-13(20)18-14/h1,3,5,17H,2,4,6-7H2,(H,18,20)(H,21,22)
InChIKeyFVILCZZWWYILQS-UHFFFAOYSA-N
XLogP1.19
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid with MolForge

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Related Compounds

2-fluoro-5-[(5-oxo-2,3,4,8-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
CID 124221218
3-(6-Oxo-1,6-dihydropyridazin-3-yl)benzoic acid
CID 59406771
Methyl 2-fluoro-5-[(5-oxo-1,2,3,4,5,6-hexahydropyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
CID 25002582
2-Fluoro-5-(4-oxo-3,4,5,6,7,8-hexahydro-phthalazin-1-ylmethyl)-benzoic acid
CID 25005019
2-Fluoro-5-[(5-oxo-1,2,3,4,5,6-hexahydropyrido[2,3-d]pyridazin-8-yl)methyl]benzoic Acid
CID 25122247
5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid
CID 57431059
5-[(4-ethyl-5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid
CID 57431062
5-[(4,9-dimethyl-10-oxo-1H-diazecin-3-yl)methyl]-2-fluorobenzoic acid
CID 68019256
2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]benzoic acid
CID 68498378
5-[(5-ethyl-6-oxo-1,6-dihydropyridazin-3-yl)methyl]-2-fluorobenzoic Acid
CID 68501669
5-[(4,5-Dimethyl-6-oxo-1,6-dihydropyridazin-3-yl)methyl]-2-fluorobenzoic acid
CID 68502767
5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid
CID 68504288

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid (CID 69307267) is 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid is O=C1CCC2=C(N1)C(Cc1ccc(F)c(C(=O)O)c1)=NNC2.
What is the InChIKey of 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The InChIKey is FVILCZZWWYILQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c16-11-3-1-8(5-10(11)15(21)22)6-12-14-9(7-17-19-12)2-4-13(20)18-14/h1,3,5,17H,2,4,6-7H2,(H,18,20)(H,21,22).
What are the key properties of 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid has a molecular weight of 303.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid is sourced from PubChem (CID 69307267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).