1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea

C14H14F2N4O2 — CID 30860670

IUPAC1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
SMILESO=C(NCCCn1ncccc1=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2N4O2/c15-11-5-4-10(9-12(11)16)19-14(22)17-6-2-8-20-13(21)3-1-7-18-20/h1,3-5,7,9H,2,6,8H2,(H2,17,19,22)
InChIKeyCTFSTNDGVSJCKJ-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.73
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea

1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea (PubChem CID 30860670) has the molecular formula C14H14F2N4O2 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
PubChem CID30860670
Molecular FormulaC14H14F2N4O2
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
SMILESO=C(NCCCn1ncccc1=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2N4O2/c15-11-5-4-10(9-12(11)16)19-14(22)17-6-2-8-20-13(21)3-1-7-18-20/h1,3-5,7,9H,2,6,8H2,(H2,17,19,22)
InChIKeyCTFSTNDGVSJCKJ-UHFFFAOYSA-N
XLogP1.73
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea (CID 30860670) is 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea is O=C(NCCCn1ncccc1=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea?
The InChIKey is CTFSTNDGVSJCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O2/c15-11-5-4-10(9-12(11)16)19-14(22)17-6-2-8-20-13(21)3-1-7-18-20/h1,3-5,7,9H,2,6,8H2,(H2,17,19,22).
What are the key properties of 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea?
1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea has a molecular weight of 308.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea is sourced from PubChem (CID 30860670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).