4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one

C14H16N2O3 — CID 143090973

IUPAC4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one
SMILESCOc1cnn(CCO)c(=O)c1C1=CCC=CC=C1
InChIInChI=1S/C14H16N2O3/c1-19-12-10-15-16(8-9-17)14(18)13(12)11-6-4-2-3-5-7-11/h2-4,6-7,10,17H,5,8-9H2,1H3
InChIKeyDLFCXXSKQGHGCV-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.14
Rot. Bonds4

About 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one

4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one (PubChem CID 143090973) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one
PubChem CID143090973
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one
SMILESCOc1cnn(CCO)c(=O)c1C1=CCC=CC=C1
InChIInChI=1S/C14H16N2O3/c1-19-12-10-15-16(8-9-17)14(18)13(12)11-6-4-2-3-5-7-11/h2-4,6-7,10,17H,5,8-9H2,1H3
InChIKeyDLFCXXSKQGHGCV-UHFFFAOYSA-N
XLogP1.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-4-methoxypyrazol-1-yl)ethanol
CID 117231747
tert-butyl N-[2-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]ethyl]carbamate;yttrium
CID 153379751
2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11352023
2-(1-ethyl-4-methoxypyrazol-5-yl)ethanol
CID 114662423
4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445229
4-chloro-2-(2-hydroxyethyl)-5-[(1-methylcyclopropyl)amino]pyridazin-3-one
CID 114442535
4-chloro-2-(2-hydroxyethyl)-5-(propan-2-ylamino)pyridazin-3-one
CID 114431361
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580
4-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]pentan-2-one
CID 114663647
2-(2-hydroxyethyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114396424
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445381
2-benzyl-4-(3-chlorophenyl)-5-methoxypyridazin-3-one
CID 56927430

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one?
The IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one (CID 143090973) is 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one.
What is the SMILES notation for 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one?
The canonical SMILES for 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one is COc1cnn(CCO)c(=O)c1C1=CCC=CC=C1.
What is the InChIKey of 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one?
The InChIKey is DLFCXXSKQGHGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-12-10-15-16(8-9-17)14(18)13(12)11-6-4-2-3-5-7-11/h2-4,6-7,10,17H,5,8-9H2,1H3.
What are the key properties of 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one?
4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one has a molecular weight of 260.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,4,6-trien-1-yl-2-(2-hydroxyethyl)-5-methoxypyridazin-3-one is sourced from PubChem (CID 143090973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).