2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid

C17H14N4O4 — CID 163374448

IUPAC2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CC(c2c[nH]c3nnc(-c4ccccc4O)cc23)C1
InChIInChI=1S/C17H14N4O4/c22-14-4-2-1-3-10(14)13-5-11-12(6-18-15(11)20-19-13)9-7-21(8-9)16(23)17(24)25/h1-6,9,22H,7-8H2,(H,18,20)(H,24,25)
InChIKeyLOTXBKATJCZYNU-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.34
Rot. Bonds2

About 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid

2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid (PubChem CID 163374448) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid
PubChem CID163374448
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CC(c2c[nH]c3nnc(-c4ccccc4O)cc23)C1
InChIInChI=1S/C17H14N4O4/c22-14-4-2-1-3-10(14)13-5-11-12(6-18-15(11)20-19-13)9-7-21(8-9)16(23)17(24)25/h1-6,9,22H,7-8H2,(H,18,20)(H,24,25)
InChIKeyLOTXBKATJCZYNU-UHFFFAOYSA-N
XLogP1.34
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid (CID 163374448) is 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid is O=C(O)C(=O)N1CC(c2c[nH]c3nnc(-c4ccccc4O)cc23)C1.
What is the InChIKey of 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid?
The InChIKey is LOTXBKATJCZYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-14-4-2-1-3-10(14)13-5-11-12(6-18-15(11)20-19-13)9-7-21(8-9)16(23)17(24)25/h1-6,9,22H,7-8H2,(H,18,20)(H,24,25).
What are the key properties of 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid?
2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid has a molecular weight of 338.32 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 163374448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).