3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid

C18H15N3O4 — CID 90332883

IUPAC3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nc(-c3cncc(CO)c3)ccc2=O)c1
InChIInChI=1S/C18H15N3O4/c22-11-13-7-15(9-19-8-13)16-4-5-17(23)21(20-16)10-12-2-1-3-14(6-12)18(24)25/h1-9,22H,10-11H2,(H,24,25)
InChIKeyYZGLYRWJEKLGQB-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.54
Rot. Bonds5

About 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid

3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid (PubChem CID 90332883) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
PubChem CID90332883
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nc(-c3cncc(CO)c3)ccc2=O)c1
InChIInChI=1S/C18H15N3O4/c22-11-13-7-15(9-19-8-13)16-4-5-17(23)21(20-16)10-12-2-1-3-14(6-12)18(24)25/h1-9,22H,10-11H2,(H,24,25)
InChIKeyYZGLYRWJEKLGQB-UHFFFAOYSA-N
XLogP1.54
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
CID 90332934
lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
CID 122447248
3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 118600049
methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
CID 90333224
3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 90332722
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
CID 174769868
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
CID 174424162
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
CID 122445439
2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one
CID 129155802
6-(3-aminophenyl)-2-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
CID 89054293

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid (CID 90332883) is 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2nc(-c3cncc(CO)c3)ccc2=O)c1.
What is the InChIKey of 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The InChIKey is YZGLYRWJEKLGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-11-13-7-15(9-19-8-13)16-4-5-17(23)21(20-16)10-12-2-1-3-14(6-12)18(24)25/h1-9,22H,10-11H2,(H,24,25).
What are the key properties of 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid has a molecular weight of 337.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90332883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).