N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide

C20H20N4O3 — CID 47059253

IUPACN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)c3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C20H20N4O3/c1-14-10-15(2)23(22-14)13-17-7-5-6-16(11-17)12-21-20(25)18-8-3-4-9-19(18)24(26)27/h3-11H,12-13H2,1-2H3,(H,21,25)
InChIKeyIZWINKSWQNAJSI-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.39
Rot. Bonds6

About N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide (PubChem CID 47059253) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
PubChem CID47059253
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)c3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C20H20N4O3/c1-14-10-15(2)23(22-14)13-17-7-5-6-16(11-17)12-21-20(25)18-8-3-4-9-19(18)24(26)27/h3-11H,12-13H2,1-2H3,(H,21,25)
InChIKeyIZWINKSWQNAJSI-UHFFFAOYSA-N
XLogP3.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55855415
5-(diethylsulfamoyl)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-methylbenzamide
CID 55768958
5-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86891594
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-8-methoxy-2-methylquinoline-3-carboxamide
CID 46978772
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55990379
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide
CID 39587833
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
CID 17499102
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 55551404
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2-hydroxybenzohydrazide
CID 51128117
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-2-nitrobenzamide
CID 121058935
4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
CID 55769248

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide (CID 47059253) is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide is Cc1cc(C)n(Cc2cccc(CNC(=O)c3ccccc3[N+](=O)[O-])c2)n1.
What is the InChIKey of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The InChIKey is IZWINKSWQNAJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-10-15(2)23(22-14)13-17-7-5-6-16(11-17)12-21-20(25)18-8-3-4-9-19(18)24(26)27/h3-11H,12-13H2,1-2H3,(H,21,25).
What are the key properties of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide has a molecular weight of 364.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 47059253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).