6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C22H24N6O5 — CID 55672280

IUPAC6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1nc(C2(NC(=O)c3nn(-c4ccccc4[N+](=O)[O-])c(C)cc3=O)CCCCCC2)no1
InChIInChI=1S/C22H24N6O5/c1-14-13-18(29)19(25-27(14)16-9-5-6-10-17(16)28(31)32)20(30)24-22(11-7-3-4-8-12-22)21-23-15(2)33-26-21/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,24,30)
InChIKeyCXLVTTABVTYWFU-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.12
Rot. Bonds5

About 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 55672280) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID55672280
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1nc(C2(NC(=O)c3nn(-c4ccccc4[N+](=O)[O-])c(C)cc3=O)CCCCCC2)no1
InChIInChI=1S/C22H24N6O5/c1-14-13-18(29)19(25-27(14)16-9-5-6-10-17(16)28(31)32)20(30)24-22(11-7-3-4-8-12-22)21-23-15(2)33-26-21/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,24,30)
InChIKeyCXLVTTABVTYWFU-UHFFFAOYSA-N
XLogP3.12
TPSA146.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 55672280) is 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1nc(C2(NC(=O)c3nn(-c4ccccc4[N+](=O)[O-])c(C)cc3=O)CCCCCC2)no1.
What is the InChIKey of 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is CXLVTTABVTYWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-14-13-18(29)19(25-27(14)16-9-5-6-10-17(16)28(31)32)20(30)24-22(11-7-3-4-8-12-22)21-23-15(2)33-26-21/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,24,30).
What are the key properties of 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55672280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).