N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide

C13H13BrN4O3 — CID 19458602

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13BrN4O3/c1-16(8-12-11(14)7-15-17(12)2)13(19)9-3-5-10(6-4-9)18(20)21/h3-7H,8H2,1-2H3
InChIKeySEJGRSKCNFQYLF-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.36
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide (PubChem CID 19458602) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
PubChem CID19458602
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13BrN4O3/c1-16(8-12-11(14)7-15-17(12)2)13(19)9-3-5-10(6-4-9)18(20)21/h3-7H,8H2,1-2H3
InChIKeySEJGRSKCNFQYLF-UHFFFAOYSA-N
XLogP2.36
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.36
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'}

Analyze N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide 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-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 19458387
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19464710
4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748040
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
CID 19458560
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19458380
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 19458448
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
CID 19458527
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 19477885
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide (CID 19458602) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide is CN(Cc1c(Br)cnn1C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide?
The InChIKey is SEJGRSKCNFQYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-16(8-12-11(14)7-15-17(12)2)13(19)9-3-5-10(6-4-9)18(20)21/h3-7H,8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide has a molecular weight of 353.18 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 19458602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).