N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide

C13H13N5O5 — CID 19292730

IUPACN-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
SMILESCc1cc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C13H13N5O5/c1-8-3-12(16(2)15-8)7-14-13(19)9-4-10(17(20)21)6-11(5-9)18(22)23/h3-6H,7H2,1-2H3,(H,14,19)
InChIKeyWGJSDTMGLXGYBO-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.47
Rot. Bonds5

About N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide

N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide (PubChem CID 19292730) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
PubChem CID19292730
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
SMILESCc1cc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C13H13N5O5/c1-8-3-12(16(2)15-8)7-14-13(19)9-4-10(17(20)21)6-11(5-9)18(22)23/h3-6H,7H2,1-2H3,(H,14,19)
InChIKeyWGJSDTMGLXGYBO-UHFFFAOYSA-N
XLogP1.47
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 19294436
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19292744
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-methylbenzamide
CID 19294306
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19326850
N-[(2,5-dimethylpyrazol-3-yl)methyl]quinoxaline-6-carboxamide
CID 74250263
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxybenzamide
CID 19292722
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-hydroxyethylsulfamoyl)benzamide
CID 70773821
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-3,5-dinitrobenzamide
CID 121059074
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19294390
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpropanamide
CID 131005414
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19294288

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide (CID 19292730) is N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide is Cc1cc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(C)n1.
What is the InChIKey of N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide?
The InChIKey is WGJSDTMGLXGYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-8-3-12(16(2)15-8)7-14-13(19)9-4-10(17(20)21)6-11(5-9)18(22)23/h3-6H,7H2,1-2H3,(H,14,19).
What are the key properties of N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide?
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide has a molecular weight of 319.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 19292730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).