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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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).