3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one

C19H21ClN4O4 — CID 108536272

IUPAC3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C19H21ClN4O4/c20-14-4-1-2-5-16(14)28-13-3-6-18(26)23-9-11-24(12-10-23)19(27)15-7-8-17(25)22-21-15/h1-2,4-5,7-8H,3,6,9-13H2,(H,22,25)
InChIKeyCWSIXAMTAKNWNE-UHFFFAOYSA-N
MW404.85 g/mol
LogP1.57
Rot. Bonds6

About 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one

3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 108536272) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID108536272
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C19H21ClN4O4/c20-14-4-1-2-5-16(14)28-13-3-6-18(26)23-9-11-24(12-10-23)19(27)15-7-8-17(25)22-21-15/h1-2,4-5,7-8H,3,6,9-13H2,(H,22,25)
InChIKeyCWSIXAMTAKNWNE-UHFFFAOYSA-N
XLogP1.57
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108555027
3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108546999
3-(4-pentanoylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110800607
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547059
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one (CID 108536272) is 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one is O=C(CCCOc1ccccc1Cl)N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is CWSIXAMTAKNWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c20-14-4-1-2-5-16(14)28-13-3-6-18(26)23-9-11-24(12-10-23)19(27)15-7-8-17(25)22-21-15/h1-2,4-5,7-8H,3,6,9-13H2,(H,22,25).
What are the key properties of 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one?
3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 404.85 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 108536272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).