1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea

C21H16N4O2 — CID 52937925

IUPAC1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H16N4O2/c26-20-18-14-8-7-13-17(18)19(24-25(20)16-11-5-2-6-12-16)23-21(27)22-15-9-3-1-4-10-15/h1-14H,(H2,22,23,24,27)
InChIKeyPKCFNVXGVGNGJI-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.03
Rot. Bonds3

About 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea

1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea (PubChem CID 52937925) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea
PubChem CID52937925
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H16N4O2/c26-20-18-14-8-7-13-17(18)19(24-25(20)16-11-5-2-6-12-16)23-21(27)22-15-9-3-1-4-10-15/h1-14H,(H2,22,23,24,27)
InChIKeyPKCFNVXGVGNGJI-UHFFFAOYSA-N
XLogP4.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea?
The IUPAC name of 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea (CID 52937925) is 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea.
What is the SMILES notation for 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea?
The canonical SMILES for 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea?
The InChIKey is PKCFNVXGVGNGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-20-18-14-8-7-13-17(18)19(24-25(20)16-11-5-2-6-12-16)23-21(27)22-15-9-3-1-4-10-15/h1-14H,(H2,22,23,24,27).
What are the key properties of 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea?
1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea has a molecular weight of 356.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3-phenylphthalazin-1-yl)-3-phenylurea is sourced from PubChem (CID 52937925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).