5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one

C22H30ClN5O3 — CID 10917316

IUPAC5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIInChI=1S/C22H30ClN5O3/c1-15-20(16(2)29)21(22(30)26(3)25-15)24-8-5-9-27-10-12-28(13-11-27)18-14-17(23)6-7-19(18)31-4/h6-7,14,24H,5,8-13H2,1-4H3
InChIKeyLPHRVZPLNGRXOZ-UHFFFAOYSA-N
MW447.97 g/mol
LogP2.58
Rot. Bonds8

About 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one

5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one (PubChem CID 10917316) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one
PubChem CID10917316
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC Name5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIInChI=1S/C22H30ClN5O3/c1-15-20(16(2)29)21(22(30)26(3)25-15)24-8-5-9-27-10-12-28(13-11-27)18-14-17(23)6-7-19(18)31-4/h6-7,14,24H,5,8-13H2,1-4H3
InChIKeyLPHRVZPLNGRXOZ-UHFFFAOYSA-N
XLogP2.58
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one?
The IUPAC name of 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one (CID 10917316) is 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one.
What is the SMILES notation for 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one?
The canonical SMILES for 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one is COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1.
What is the InChIKey of 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one?
The InChIKey is LPHRVZPLNGRXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-15-20(16(2)29)21(22(30)26(3)25-15)24-8-5-9-27-10-12-28(13-11-27)18-14-17(23)6-7-19(18)31-4/h6-7,14,24H,5,8-13H2,1-4H3.
What are the key properties of 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one?
5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one has a molecular weight of 447.97 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]-2,6-dimethylpyridazin-3-one is sourced from PubChem (CID 10917316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).