N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide

C23H19N7O6 — CID 122310691

IUPACN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)nc(C)n2)n1
InChIInChI=1S/C23H19N7O6/c1-13-8-14(2)28(27-13)21-12-22(25-15(3)24-21)36-20-6-4-17(5-7-20)26-23(31)16-9-18(29(32)33)11-19(10-16)30(34)35/h4-12H,1-3H3,(H,26,31)
InChIKeyANUJGZIWERPSEB-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.45
Rot. Bonds7

About N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide (PubChem CID 122310691) has the molecular formula C23H19N7O6 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide
PubChem CID122310691
Molecular FormulaC23H19N7O6
Molecular Weight489.45 g/mol
Exact Mass489.14
IUPAC NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)nc(C)n2)n1
InChIInChI=1S/C23H19N7O6/c1-13-8-14(2)28(27-13)21-12-22(25-15(3)24-21)36-20-6-4-17(5-7-20)26-23(31)16-9-18(29(32)33)11-19(10-16)30(34)35/h4-12H,1-3H3,(H,26,31)
InChIKeyANUJGZIWERPSEB-UHFFFAOYSA-N
XLogP4.45
TPSA168.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide
CID 122310602
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(trifluoromethoxy)benzamide
CID 122310577
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 122310563
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
CID 122309556
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2-phenoxybenzamide
CID 122310503
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide
CID 122310584
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]cyclohexanecarboxamide
CID 122310332
2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-6-fluorobenzamide
CID 122310357
2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide
CID 122305733
1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea
CID 122310417
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
CID 122310436
2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide
CID 122311070

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide (CID 122310691) is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide is Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)nc(C)n2)n1.
What is the InChIKey of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide?
The InChIKey is ANUJGZIWERPSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O6/c1-13-8-14(2)28(27-13)21-12-22(25-15(3)24-21)36-20-6-4-17(5-7-20)26-23(31)16-9-18(29(32)33)11-19(10-16)30(34)35/h4-12H,1-3H3,(H,26,31).
What are the key properties of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide?
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide has a molecular weight of 489.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 122310691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).