4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one

C25H28N6O5 — CID 69160542

IUPAC4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCN(C)C(=O)C3)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C25H28N6O5/c1-5-27(2)23-15-20(17-7-6-8-19(13-17)36-4)26-30(25(23)33)22-14-18(9-10-21(22)31(34)35)29-12-11-28(3)24(32)16-29/h6-10,13-15H,5,11-12,16H2,1-4H3
InChIKeyVPRDDCOPOMYGAH-UHFFFAOYSA-N
MW492.54 g/mol
LogP2.55
Rot. Bonds7

About 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one

4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one (PubChem CID 69160542) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one
PubChem CID69160542
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCN(C)C(=O)C3)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C25H28N6O5/c1-5-27(2)23-15-20(17-7-6-8-19(13-17)36-4)26-30(25(23)33)22-14-18(9-10-21(22)31(34)35)29-12-11-28(3)24(32)16-29/h6-10,13-15H,5,11-12,16H2,1-4H3
InChIKeyVPRDDCOPOMYGAH-UHFFFAOYSA-N
XLogP2.55
TPSA114.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162237
2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid
CID 69161797
4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one
CID 69162212
4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69161417
2-(2-amino-5-morpholin-4-ylphenyl)-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162233
2-(2-bromophenyl)-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69160001
6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one
CID 69180398
4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160744
ethane;4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-(2-methylphenyl)pyridazin-3-one;formaldehyde;methoxymethane
CID 143462893
6-(3-methoxyphenyl)-N-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxamide
CID 69162734
4-ethyl-6-(3-methoxyphenyl)-5-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160217
carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 91062694

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one?
The IUPAC name of 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one (CID 69160542) is 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one.
What is the SMILES notation for 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one?
The canonical SMILES for 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one is CCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCN(C)C(=O)C3)ccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one?
The InChIKey is VPRDDCOPOMYGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-5-27(2)23-15-20(17-7-6-8-19(13-17)36-4)26-30(25(23)33)22-14-18(9-10-21(22)31(34)35)29-12-11-28(3)24(32)16-29/h6-10,13-15H,5,11-12,16H2,1-4H3.
What are the key properties of 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one?
4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one has a molecular weight of 492.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one is sourced from PubChem (CID 69160542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).