4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide

C22H21N5O4 — CID 7422447

IUPAC4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O4/c1-15-5-6-17(14-20(15)27(29)30)22(28)23-18-4-2-3-16(13-18)19-7-8-21(25-24-19)26-9-11-31-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,28)
InChIKeyNYUHKSMEUAGTKG-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.45
Rot. Bonds5

About 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide

4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide (PubChem CID 7422447) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide
PubChem CID7422447
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O4/c1-15-5-6-17(14-20(15)27(29)30)22(28)23-18-4-2-3-16(13-18)19-7-8-21(25-24-19)26-9-11-31-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,28)
InChIKeyNYUHKSMEUAGTKG-UHFFFAOYSA-N
XLogP3.45
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide (CID 7422447) is 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide?
The InChIKey is NYUHKSMEUAGTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-15-5-6-17(14-20(15)27(29)30)22(28)23-18-4-2-3-16(13-18)19-7-8-21(25-24-19)26-9-11-31-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,28).
What are the key properties of 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide?
4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide has a molecular weight of 419.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 7422447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).