1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea

C26H19ClN6O3 — CID 2815131

IUPAC1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H19ClN6O3/c27-19-11-13-20(14-12-19)29-26(36)31-30-22(34)16-33-25(35)21(15-28)23(17-7-3-1-4-8-17)24(32-33)18-9-5-2-6-10-18/h1-14H,16H2,(H,30,34)(H2,29,31,36)
InChIKeyMEAPDWHJBOHSMS-UHFFFAOYSA-N
MW498.93 g/mol
LogP3.96
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea

1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea (PubChem CID 2815131) has the molecular formula C26H19ClN6O3 and a molecular weight of 498.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea
PubChem CID2815131
Molecular FormulaC26H19ClN6O3
Molecular Weight498.93 g/mol
Exact Mass498.12
IUPAC Name1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H19ClN6O3/c27-19-11-13-20(14-12-19)29-26(36)31-30-22(34)16-33-25(35)21(15-28)23(17-7-3-1-4-8-17)24(32-33)18-9-5-2-6-10-18/h1-14H,16H2,(H,30,34)(H2,29,31,36)
InChIKeyMEAPDWHJBOHSMS-UHFFFAOYSA-N
XLogP3.96
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.93
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea (CID 2815131) is 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea is N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea?
The InChIKey is MEAPDWHJBOHSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6O3/c27-19-11-13-20(14-12-19)29-26(36)31-30-22(34)16-33-25(35)21(15-28)23(17-7-3-1-4-8-17)24(32-33)18-9-5-2-6-10-18/h1-14H,16H2,(H,30,34)(H2,29,31,36).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea?
1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea has a molecular weight of 498.93 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]urea is sourced from PubChem (CID 2815131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).