2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

C12H12N6O5 — CID 2857477

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1
InChIInChI=1S/C12H12N6O5/c1-8-11(17(20)21)12(18(22)23)15-16(8)7-10(19)14-6-9-3-2-4-13-5-9/h2-5H,6-7H2,1H3,(H,14,19)
InChIKeyXZZUGCXCJKWUKD-UHFFFAOYSA-N
MW320.27 g/mol
LogP0.72
Rot. Bonds6

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 2857477) has the molecular formula C12H12N6O5 and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID2857477
Molecular FormulaC12H12N6O5
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1
InChIInChI=1S/C12H12N6O5/c1-8-11(17(20)21)12(18(22)23)15-16(8)7-10(19)14-6-9-3-2-4-13-5-9/h2-5H,6-7H2,1H3,(H,14,19)
InChIKeyXZZUGCXCJKWUKD-UHFFFAOYSA-N
XLogP0.72
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.72
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-(5-methyl-3-nitropyrazol-1-yl)-N-quinolin-3-ylacetamide
CID 752934
N-Benzyl-2-(3-nitro-1H-pyrazol-1-YL)acetamide
CID 841686
N-(6-methylpyridin-2-yl)-2-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 4916122
N-benzyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259173
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 1259244
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(pyridin-2-yl)butanamide
CID 1511624
N-(2-chloropyridin-3-yl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 4988265
2-{3-nitro-1H-pyrazol-1-yl}-N-(4-methyl-2-pyridinyl)acetamide
CID 708196
3-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(5-methylpyridin-2-yl)propanamide
CID 843498
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 997550
2-{3-nitro-5-methyl-1H-pyrazol-1-yl}-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 4555387
N-(5-methylpyridin-2-yl)-3-(3-nitro-1H-pyrazol-1-yl)propanamide
CID 843438

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 2857477) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is XZZUGCXCJKWUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O5/c1-8-11(17(20)21)12(18(22)23)15-16(8)7-10(19)14-6-9-3-2-4-13-5-9/h2-5H,6-7H2,1H3,(H,14,19).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 320.27 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 2857477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).