N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide

C13H14N4O3 — CID 19458164

IUPACN-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
SMILESCN(Cc1ccnn1C)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-15(9-10-7-8-14-16(10)2)13(18)11-5-3-4-6-12(11)17(19)20/h3-8H,9H2,1-2H3
InChIKeyYYMOFPZUFYUNRW-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.60
Rot. Bonds4

About N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide

N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide (PubChem CID 19458164) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
PubChem CID19458164
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
SMILESCN(Cc1ccnn1C)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-15(9-10-7-8-14-16(10)2)13(18)11-5-3-4-6-12(11)17(19)20/h3-8H,9H2,1-2H3
InChIKeyYYMOFPZUFYUNRW-UHFFFAOYSA-N
XLogP1.60
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
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-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 19452047
3-methoxy-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19515329
N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19536080
2,4-dichloro-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19581466
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19460511
2-(3-methoxy-4-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19535952
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
N-methyl-5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 4865546
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
2-chloro-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19619342
N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46399431

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide?
The IUPAC name of N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide (CID 19458164) is N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide is CN(Cc1ccnn1C)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide?
The InChIKey is YYMOFPZUFYUNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-15(9-10-7-8-14-16(10)2)13(18)11-5-3-4-6-12(11)17(19)20/h3-8H,9H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide?
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide has a molecular weight of 274.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 19458164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).