4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one

C18H22ClN5O3 — CID 133283244

IUPAC4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCC1CCCCN1CCNc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl
InChIInChI=1S/C18H22ClN5O3/c1-13-4-2-3-10-22(13)11-9-20-16-12-21-23(18(25)17(16)19)14-5-7-15(8-6-14)24(26)27/h5-8,12-13,20H,2-4,9-11H2,1H3
InChIKeyDHROUKJVMDPFGO-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.08
Rot. Bonds6

About 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133283244) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133283244
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCC1CCCCN1CCNc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl
InChIInChI=1S/C18H22ClN5O3/c1-13-4-2-3-10-22(13)11-9-20-16-12-21-23(18(25)17(16)19)14-5-7-15(8-6-14)24(26)27/h5-8,12-13,20H,2-4,9-11H2,1H3
InChIKeyDHROUKJVMDPFGO-UHFFFAOYSA-N
XLogP3.08
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.08
H-Bond Donors ≤ 51
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-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283632
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133291698
4-chloro-5-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133285027
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133283244) is 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one is CC1CCCCN1CCNc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is DHROUKJVMDPFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-13-4-2-3-10-22(13)11-9-20-16-12-21-23(18(25)17(16)19)14-5-7-15(8-6-14)24(26)27/h5-8,12-13,20H,2-4,9-11H2,1H3.
What are the key properties of 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 391.86 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133283244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).