4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one

C16H24BrN3O — CID 114438703

IUPAC4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one
SMILESCCn1ncc(NC2C3(C)CCC(C3)C2(C)C)c(Br)c1=O
InChIInChI=1S/C16H24BrN3O/c1-5-20-13(21)12(17)11(9-18-20)19-14-15(2,3)10-6-7-16(14,4)8-10/h9-10,14,19H,5-8H2,1-4H3
InChIKeyCVUDGZQXVPTJNE-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.65
Rot. Bonds3

About 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one

4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one (PubChem CID 114438703) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one
PubChem CID114438703
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one
SMILESCCn1ncc(NC2C3(C)CCC(C3)C2(C)C)c(Br)c1=O
InChIInChI=1S/C16H24BrN3O/c1-5-20-13(21)12(17)11(9-18-20)19-14-15(2,3)10-6-7-16(14,4)8-10/h9-10,14,19H,5-8H2,1-4H3
InChIKeyCVUDGZQXVPTJNE-UHFFFAOYSA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one (CID 114438703) is 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one is CCn1ncc(NC2C3(C)CCC(C3)C2(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one?
The InChIKey is CVUDGZQXVPTJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-5-20-13(21)12(17)11(9-18-20)19-14-15(2,3)10-6-7-16(14,4)8-10/h9-10,14,19H,5-8H2,1-4H3.
What are the key properties of 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one?
4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one has a molecular weight of 354.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridazin-3-one is sourced from PubChem (CID 114438703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).