2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid

C19H17N3O3 — CID 10854253

IUPAC2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccccc2)cc(NCc2ccccc2)c1=O
InChIInChI=1S/C19H17N3O3/c23-18(24)13-22-19(25)17(20-12-14-7-3-1-4-8-14)11-16(21-22)15-9-5-2-6-10-15/h1-11,20H,12-13H2,(H,23,24)
InChIKeyMFKKUOURNSILHE-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.61
Rot. Bonds6

About 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid

2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid (PubChem CID 10854253) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid
PubChem CID10854253
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccccc2)cc(NCc2ccccc2)c1=O
InChIInChI=1S/C19H17N3O3/c23-18(24)13-22-19(25)17(20-12-14-7-3-1-4-8-14)11-16(21-22)15-9-5-2-6-10-15/h1-11,20H,12-13H2,(H,23,24)
InChIKeyMFKKUOURNSILHE-UHFFFAOYSA-N
XLogP2.61
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid?
The IUPAC name of 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid (CID 10854253) is 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccccc2)cc(NCc2ccccc2)c1=O.
What is the InChIKey of 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid?
The InChIKey is MFKKUOURNSILHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18(24)13-22-19(25)17(20-12-14-7-3-1-4-8-14)11-16(21-22)15-9-5-2-6-10-15/h1-11,20H,12-13H2,(H,23,24).
What are the key properties of 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid?
2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid has a molecular weight of 335.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylamino)-6-oxo-3-phenylpyridazin-1-yl]acetic acid is sourced from PubChem (CID 10854253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).