5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one

C25H27ClN4O3 — CID 5295604

IUPAC5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C25H27ClN4O3/c1-2-3-17-33-21-11-9-19(10-12-21)24(31)29-15-13-28(14-16-29)22-18-27-30(25(32)23(22)26)20-7-5-4-6-8-20/h4-12,18H,2-3,13-17H2,1H3
InChIKeyNQELBDIIFYXORT-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.03
Rot. Bonds7

About 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one

5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one (PubChem CID 5295604) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
PubChem CID5295604
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C25H27ClN4O3/c1-2-3-17-33-21-11-9-19(10-12-21)24(31)29-15-13-28(14-16-29)22-18-27-30(25(32)23(22)26)20-7-5-4-6-8-20/h4-12,18H,2-3,13-17H2,1H3
InChIKeyNQELBDIIFYXORT-UHFFFAOYSA-N
XLogP4.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26702611
4-chloro-5-[4-[2-(4-ethylphenoxy)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26682056
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
4-chloro-5-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772255
(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506637
N-[2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 26681882
4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664163
4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride
CID 119687509
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
4-chloro-5-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772240
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one (CID 5295604) is 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one is CCCCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1.
What is the InChIKey of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is NQELBDIIFYXORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-2-3-17-33-21-11-9-19(10-12-21)24(31)29-15-13-28(14-16-29)22-18-27-30(25(32)23(22)26)20-7-5-4-6-8-20/h4-12,18H,2-3,13-17H2,1H3.
What are the key properties of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 466.97 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 5295604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).