1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea

C13H12ClFN4O2 — CID 30942544

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea
SMILESO=C(NCCn1ncccc1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H12ClFN4O2/c14-10-8-9(3-4-11(10)15)18-13(21)16-6-7-19-12(20)2-1-5-17-19/h1-5,8H,6-7H2,(H2,16,18,21)
InChIKeyQOJZSDIVHHPQPA-UHFFFAOYSA-N
MW310.72 g/mol
LogP1.86
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea (PubChem CID 30942544) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea
PubChem CID30942544
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea
SMILESO=C(NCCn1ncccc1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H12ClFN4O2/c14-10-8-9(3-4-11(10)15)18-13(21)16-6-7-19-12(20)2-1-5-17-19/h1-5,8H,6-7H2,(H2,16,18,21)
InChIKeyQOJZSDIVHHPQPA-UHFFFAOYSA-N
XLogP1.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea (CID 30942544) is 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea is O=C(NCCn1ncccc1=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea?
The InChIKey is QOJZSDIVHHPQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c14-10-8-9(3-4-11(10)15)18-13(21)16-6-7-19-12(20)2-1-5-17-19/h1-5,8H,6-7H2,(H2,16,18,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea has a molecular weight of 310.72 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(6-oxopyridazin-1-yl)ethyl]urea is sourced from PubChem (CID 30942544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).