2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid

C18H13N5O4 — CID 15133827

IUPAC2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc(-c3ccccn3)no2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N5O4/c24-16(25)9-14-11-5-1-2-6-12(11)18(26)23(21-14)10-15-20-17(22-27-15)13-7-3-4-8-19-13/h1-8H,9-10H2,(H,24,25)
InChIKeyZAHPEMBCUDLTEN-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.52
Rot. Bonds5

About 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid

2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid (PubChem CID 15133827) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid
PubChem CID15133827
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc(-c3ccccn3)no2)c(=O)c2ccccc12
InChIInChI=1S/C18H13N5O4/c24-16(25)9-14-11-5-1-2-6-12(11)18(26)23(21-14)10-15-20-17(22-27-15)13-7-3-4-8-19-13/h1-8H,9-10H2,(H,24,25)
InChIKeyZAHPEMBCUDLTEN-UHFFFAOYSA-N
XLogP1.52
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid (CID 15133827) is 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc(-c3ccccn3)no2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid?
The InChIKey is ZAHPEMBCUDLTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c24-16(25)9-14-11-5-1-2-6-12(11)18(26)23(21-14)10-15-20-17(22-27-15)13-7-3-4-8-19-13/h1-8H,9-10H2,(H,24,25).
What are the key properties of 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid has a molecular weight of 363.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 15133827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).