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

C26H18Cl2N6O3 — CID 990305

IUPAC1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C26H18Cl2N6O3/c27-20-12-11-18(13-21(20)28)30-26(37)32-31-22(35)15-34-25(36)19(14-29)23(16-7-3-1-4-8-16)24(33-34)17-9-5-2-6-10-17/h1-13H,15H2,(H,31,35)(H2,30,32,37)
InChIKeyXXCJBEZOOJPLCN-UHFFFAOYSA-N
MW533.38 g/mol
LogP4.61
Rot. Bonds5

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

1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea (PubChem CID 990305) has the molecular formula C26H18Cl2N6O3 and a molecular weight of 533.38 g/mol. Its IUPAC name is 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea
PubChem CID990305
Molecular FormulaC26H18Cl2N6O3
Molecular Weight533.38 g/mol
Exact Mass532.08
IUPAC Name1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C26H18Cl2N6O3/c27-20-12-11-18(13-21(20)28)30-26(37)32-31-22(35)15-34-25(36)19(14-29)23(16-7-3-1-4-8-16)24(33-34)17-9-5-2-6-10-17/h1-13H,15H2,(H,31,35)(H2,30,32,37)
InChIKeyXXCJBEZOOJPLCN-UHFFFAOYSA-N
XLogP4.61
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 54.61
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-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea (CID 990305) is 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea is N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea?
The InChIKey is XXCJBEZOOJPLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N6O3/c27-20-12-11-18(13-21(20)28)30-26(37)32-31-22(35)15-34-25(36)19(14-29)23(16-7-3-1-4-8-16)24(33-34)17-9-5-2-6-10-17/h1-13H,15H2,(H,31,35)(H2,30,32,37).
What are the key properties of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea?
1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea has a molecular weight of 533.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 990305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).