3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

C14H22N4O3 — CID 110805956

IUPAC3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCCC(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1
InChIInChI=1S/C14H22N4O3/c1-2-4-13(20)17-7-3-8-18(10-9-17)14(21)11-5-6-12(19)16-15-11/h2-10H2,1H3,(H,16,19)
InChIKeyYLLHTHXZAPOWJG-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.11
Rot. Bonds3

About 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 110805956) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID110805956
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCCC(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1
InChIInChI=1S/C14H22N4O3/c1-2-4-13(20)17-7-3-8-18(10-9-17)14(21)11-5-6-12(19)16-15-11/h2-10H2,1H3,(H,16,19)
InChIKeyYLLHTHXZAPOWJG-UHFFFAOYSA-N
XLogP0.11
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyrrolidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 43397830
3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 110810034
3-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110802732
3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809804
3-(4-tert-butylpiperazine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 61245068
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809736
3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 60775995
6-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 60651329
methyl 3-[4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperazin-1-yl]propanoate
CID 78985372
3-[4-(4-butylbenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814673
3-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 43582931
3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110665131

Frequently Asked Questions

What is the IUPAC name of 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (CID 110805956) is 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is CCCC(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1.
What is the InChIKey of 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is YLLHTHXZAPOWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-4-13(20)17-7-3-8-18(10-9-17)14(21)11-5-6-12(19)16-15-11/h2-10H2,1H3,(H,16,19).
What are the key properties of 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 294.35 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butanoyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 110805956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).