4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride

C19H25Cl2N5O2 — CID 119687509

IUPAC4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.Cl
InChIInChI=1S/C19H24ClN5O2.ClH/c1-21-9-5-8-17(26)24-12-10-23(11-13-24)16-14-22-25(19(27)18(16)20)15-6-3-2-4-7-15;/h2-4,6-7,14,21H,5,8-13H2,1H3;1H
InChIKeyIHTRREVWEORIQF-UHFFFAOYSA-N
MW426.35 g/mol
LogP1.96
Rot. Bonds6

About 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride

4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride (PubChem CID 119687509) has the molecular formula C19H25Cl2N5O2 and a molecular weight of 426.35 g/mol. Its IUPAC name is 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride
PubChem CID119687509
Molecular FormulaC19H25Cl2N5O2
Molecular Weight426.35 g/mol
Exact Mass425.14
IUPAC Name4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.Cl
InChIInChI=1S/C19H24ClN5O2.ClH/c1-21-9-5-8-17(26)24-12-10-23(11-13-24)16-14-22-25(19(27)18(16)20)15-6-3-2-4-7-15;/h2-4,6-7,14,21H,5,8-13H2,1H3;1H
InChIKeyIHTRREVWEORIQF-UHFFFAOYSA-N
XLogP1.96
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
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-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
4-chloro-5-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26690054
4-chloro-5-[4-[2-(4-ethylphenoxy)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26682056
N-[2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 26681882
4-chloro-5-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772240
4-chloro-2-(4-chlorophenyl)-5-[4-(4-methylpentanoyl)piperazin-1-yl]pyridazin-3-one
CID 133270310
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 5295604
4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 8727144
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
1-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethane-1,2-dione
CID 154849539
4-chloro-2-(3-chloro-4-methylphenyl)-5-(4-propanoylpiperazin-1-yl)pyridazin-3-one
CID 133285358
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride?
The IUPAC name of 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride (CID 119687509) is 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride.
What is the SMILES notation for 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride?
The canonical SMILES for 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride is CNCCCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.Cl.
What is the InChIKey of 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride?
The InChIKey is IHTRREVWEORIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2.ClH/c1-21-9-5-8-17(26)24-12-10-23(11-13-24)16-14-22-25(19(27)18(16)20)15-6-3-2-4-7-15;/h2-4,6-7,14,21H,5,8-13H2,1H3;1H.
What are the key properties of 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride?
4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride has a molecular weight of 426.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride is sourced from PubChem (CID 119687509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).