2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide

C17H19N7O3 — CID 19539200

IUPAC2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccccc1Cn1cnc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C17H19N7O3/c1-11-6-4-5-7-14(11)9-22-10-18-17(21-22)20-16(25)13(3)23-12(2)15(8-19-23)24(26)27/h4-8,10,13H,9H2,1-3H3,(H,20,21,25)
InChIKeyWVJXEFRCJNNDMF-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.25
Rot. Bonds6

About 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide

2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19539200) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19539200
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccccc1Cn1cnc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C17H19N7O3/c1-11-6-4-5-7-14(11)9-22-10-18-17(21-22)20-16(25)13(3)23-12(2)15(8-19-23)24(26)27/h4-8,10,13H,9H2,1-3H3,(H,20,21,25)
InChIKeyWVJXEFRCJNNDMF-UHFFFAOYSA-N
XLogP2.25
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.25
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-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539194
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539195
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539503
2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487684
N-(1-methylbenzimidazol-2-yl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539056
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539237
2-(5-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393595
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539280
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19535541
N-(5-bromoquinolin-8-yl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539010
2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propanamide
CID 19539197
N-[(1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539198

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19539200) is 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1ccccc1Cn1cnc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is WVJXEFRCJNNDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c1-11-6-4-5-7-14(11)9-22-10-18-17(21-22)20-16(25)13(3)23-12(2)15(8-19-23)24(26)27/h4-8,10,13H,9H2,1-3H3,(H,20,21,25).
What are the key properties of 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 369.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19539200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).