N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide

C13H11N7O3 — CID 99834148

IUPACN-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide
SMILESCn1ncc([N+](=O)[O-])c1NC(=O)c1cccc(-n2ccnn2)c1
InChIInChI=1S/C13H11N7O3/c1-18-12(11(8-15-18)20(22)23)16-13(21)9-3-2-4-10(7-9)19-6-5-14-17-19/h2-8H,1H3,(H,16,21)
InChIKeyMSFBWNTYNYIHPI-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.16
Rot. Bonds4

About N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide

N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide (PubChem CID 99834148) has the molecular formula C13H11N7O3 and a molecular weight of 313.28 g/mol. Its IUPAC name is N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide
PubChem CID99834148
Molecular FormulaC13H11N7O3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC NameN-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide
SMILESCn1ncc([N+](=O)[O-])c1NC(=O)c1cccc(-n2ccnn2)c1
InChIInChI=1S/C13H11N7O3/c1-18-12(11(8-15-18)20(22)23)16-13(21)9-3-2-4-10(7-9)19-6-5-14-17-19/h2-8H,1H3,(H,16,21)
InChIKeyMSFBWNTYNYIHPI-UHFFFAOYSA-N
XLogP1.16
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-5-phenylimidazol-4-yl)-3-(triazol-1-yl)benzamide
CID 75514102
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(triazol-1-yl)benzamide
CID 75389637
N-[(2R)-2-hydroxy-4,4-dimethylpentyl]-3-(triazol-1-yl)benzamide
CID 99816184
N-[(2S)-2-hydroxy-4,4-dimethylpentyl]-3-(triazol-1-yl)benzamide
CID 99816183
N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
CID 108737053
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(triazol-1-yl)benzamide
CID 109481241
N-[(1R)-1-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(triazol-1-yl)benzamide
CID 97243759
N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-3-(triazol-1-yl)benzamide
CID 75389682
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[3-(triazol-1-yl)phenyl]benzamide
CID 97025472
[3-(triazol-1-yl)phenyl] 2-methylpyrazole-3-carboxylate
CID 75484930
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(triazol-1-yl)benzamide
CID 109478348
4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112827621

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide?
The IUPAC name of N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide (CID 99834148) is N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide.
What is the SMILES notation for N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide?
The canonical SMILES for N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide is Cn1ncc([N+](=O)[O-])c1NC(=O)c1cccc(-n2ccnn2)c1.
What is the InChIKey of N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide?
The InChIKey is MSFBWNTYNYIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O3/c1-18-12(11(8-15-18)20(22)23)16-13(21)9-3-2-4-10(7-9)19-6-5-14-17-19/h2-8H,1H3,(H,16,21).
What are the key properties of N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide?
N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide has a molecular weight of 313.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-4-nitropyrazol-5-yl)-3-(triazol-1-yl)benzamide is sourced from PubChem (CID 99834148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).