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

C17H19N7O3 — CID 19533190

IUPAC2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(Cn2cnc(NC(=O)C(C)n3cc([N+](=O)[O-])c(C)n3)n2)c1
InChIInChI=1S/C17H19N7O3/c1-11-5-4-6-14(7-11)8-22-10-18-17(21-22)19-16(25)13(3)23-9-15(24(26)27)12(2)20-23/h4-7,9-10,13H,8H2,1-3H3,(H,19,21,25)
InChIKeyGUTPFOIBHPIYQV-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.25
Rot. Bonds6

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

2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19533190) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19533190
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(Cn2cnc(NC(=O)C(C)n3cc([N+](=O)[O-])c(C)n3)n2)c1
InChIInChI=1S/C17H19N7O3/c1-11-5-4-6-14(7-11)8-22-10-18-17(21-22)19-16(25)13(3)23-9-15(24(26)27)12(2)20-23/h4-7,9-10,13H,8H2,1-3H3,(H,19,21,25)
InChIKeyGUTPFOIBHPIYQV-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

2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533480
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19346627
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533212
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537656
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533493
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19557874
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335833
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19570481
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
2-[4-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504686
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide
CID 19551422
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539195

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19533190) is 2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1cccc(Cn2cnc(NC(=O)C(C)n3cc([N+](=O)[O-])c(C)n3)n2)c1.
What is the InChIKey of 2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is GUTPFOIBHPIYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c1-11-5-4-6-14(7-11)8-22-10-18-17(21-22)19-16(25)13(3)23-9-15(24(26)27)12(2)20-23/h4-7,9-10,13H,8H2,1-3H3,(H,19,21,25).
What are the key properties of 2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-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-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19533190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).