4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one

C21H24ClN5O4 — CID 133283365

IUPAC4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
SMILESO=C(CC1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1)N1CCCC1
InChIInChI=1S/C21H24ClN5O4/c22-20-18(14-23-26(21(20)29)16-3-5-17(6-4-16)27(30)31)24-11-7-15(8-12-24)13-19(28)25-9-1-2-10-25/h3-6,14-15H,1-2,7-13H2
InChIKeyPVKYWSPEDLMLMF-UHFFFAOYSA-N
MW445.91 g/mol
LogP3.02
Rot. Bonds5

About 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one

4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one (PubChem CID 133283365) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
PubChem CID133283365
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
SMILESO=C(CC1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1)N1CCCC1
InChIInChI=1S/C21H24ClN5O4/c22-20-18(14-23-26(21(20)29)16-3-5-17(6-4-16)27(30)31)24-11-7-15(8-12-24)13-19(28)25-9-1-2-10-25/h3-6,14-15H,1-2,7-13H2
InChIKeyPVKYWSPEDLMLMF-UHFFFAOYSA-N
XLogP3.02
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 53.02
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

1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
CID 122051215
4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133330827
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-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283944
2-[1-(3-chloro-4-pyridinyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 133351756
4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283693
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55861475
4-chloro-5-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133365071

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one (CID 133283365) is 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one is O=C(CC1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1)N1CCCC1.
What is the InChIKey of 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is PVKYWSPEDLMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c22-20-18(14-23-26(21(20)29)16-3-5-17(6-4-16)27(30)31)24-11-7-15(8-12-24)13-19(28)25-9-1-2-10-25/h3-6,14-15H,1-2,7-13H2.
What are the key properties of 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one?
4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 445.91 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133283365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).