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

C15H15N3O3 — CID 59755768

IUPAC3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2n[nH]c(=O)c3c2NCCC3)c1
InChIInChI=1S/C15H15N3O3/c19-14-11-5-2-6-16-13(11)12(17-18-14)8-9-3-1-4-10(7-9)15(20)21/h1,3-4,7,16H,2,5-6,8H2,(H,18,19)(H,20,21)
InChIKeyQUMHKFFUEKUWOO-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.42
Rot. Bonds3

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

3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid (PubChem CID 59755768) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
PubChem CID59755768
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2n[nH]c(=O)c3c2NCCC3)c1
InChIInChI=1S/C15H15N3O3/c19-14-11-5-2-6-16-13(11)12(17-18-14)8-9-3-1-4-10(7-9)15(20)21/h1,3-4,7,16H,2,5-6,8H2,(H,18,19)(H,20,21)
InChIKeyQUMHKFFUEKUWOO-UHFFFAOYSA-N
XLogP1.42
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

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
4-(4-Oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)benzoic acid
CID 24229136
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-[(5-ethyl-6-oxo-1,6-dihydropyridazin-3-yl)methyl]-2-fluorobenzoic Acid
CID 68501669
2-fluoro-5-[(2-oxo-3,4,5,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
CID 69307267
3-(1-Methyl-2-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)ethyl)benzoic acid
CID 69309486
5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid
CID 88553468
2-Fluoro-5-[(4-oxo-3,8-dihydrocyclohepta[d]pyridazin-1-yl)methyl]benzoic acid
CID 123319404

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid (CID 59755768) is 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid is O=C(O)c1cccc(Cc2n[nH]c(=O)c3c2NCCC3)c1.
What is the InChIKey of 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The InChIKey is QUMHKFFUEKUWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-14-11-5-2-6-16-13(11)12(17-18-14)8-9-3-1-4-10(7-9)15(20)21/h1,3-4,7,16H,2,5-6,8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid is sourced from PubChem (CID 59755768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).