4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one

C20H26ClN5O3 — CID 133283944

IUPAC4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCC(C)(C)CCN1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H26ClN5O3/c1-20(2,3)8-9-23-10-12-24(13-11-23)17-14-22-25(19(27)18(17)21)15-4-6-16(7-5-15)26(28)29/h4-7,14H,8-13H2,1-3H3
InChIKeyWXSUPOYFJJRIQA-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.35
Rot. Bonds5

About 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133283944) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133283944
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCC(C)(C)CCN1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H26ClN5O3/c1-20(2,3)8-9-23-10-12-24(13-11-23)17-14-22-25(19(27)18(17)21)15-4-6-16(7-5-15)26(28)29/h4-7,14H,8-13H2,1-3H3
InChIKeyWXSUPOYFJJRIQA-UHFFFAOYSA-N
XLogP3.35
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 55681109
4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
CID 133476465
4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
CID 133283365
1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
CID 122051215
4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133395840
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
4-chloro-5-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133365071
4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133330827
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-2-phenyl-5-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazin-3-one
CID 133314120
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one (CID 133283944) is 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one is CC(C)(C)CCN1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is WXSUPOYFJJRIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-20(2,3)8-9-23-10-12-24(13-11-23)17-14-22-25(19(27)18(17)21)15-4-6-16(7-5-15)26(28)29/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 419.91 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133283944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).