1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea

C22H18N4O2 — CID 52936298

IUPAC1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea
SMILESO=C(NCc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H18N4O2/c27-21-19-14-8-7-13-18(19)20(25-26(21)17-11-5-2-6-12-17)24-22(28)23-15-16-9-3-1-4-10-16/h1-14H,15H2,(H2,23,24,25,28)
InChIKeyAYERKGWULZQYMW-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.71
Rot. Bonds4

About 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea

1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea (PubChem CID 52936298) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea
PubChem CID52936298
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea
SMILESO=C(NCc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H18N4O2/c27-21-19-14-8-7-13-18(19)20(25-26(21)17-11-5-2-6-12-17)24-22(28)23-15-16-9-3-1-4-10-16/h1-14H,15H2,(H2,23,24,25,28)
InChIKeyAYERKGWULZQYMW-UHFFFAOYSA-N
XLogP3.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea?
The IUPAC name of 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea (CID 52936298) is 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea is O=C(NCc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea?
The InChIKey is AYERKGWULZQYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c27-21-19-14-8-7-13-18(19)20(25-26(21)17-11-5-2-6-12-17)24-22(28)23-15-16-9-3-1-4-10-16/h1-14H,15H2,(H2,23,24,25,28).
What are the key properties of 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea?
1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea has a molecular weight of 370.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-oxo-3-phenylphthalazin-1-yl)urea is sourced from PubChem (CID 52936298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).