2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide

C13H18N6O3 — CID 19530624

IUPAC2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc([N+](=O)[O-])n(CC(=O)NCCCn2nccc2C)n1
InChIInChI=1S/C13H18N6O3/c1-10-8-13(19(21)22)18(16-10)9-12(20)14-5-3-7-17-11(2)4-6-15-17/h4,6,8H,3,5,7,9H2,1-2H3,(H,14,20)
InChIKeyAGNKFSKOKOJTFP-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.81
Rot. Bonds7

About 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide

2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide (PubChem CID 19530624) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide
PubChem CID19530624
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc([N+](=O)[O-])n(CC(=O)NCCCn2nccc2C)n1
InChIInChI=1S/C13H18N6O3/c1-10-8-13(19(21)22)18(16-10)9-12(20)14-5-3-7-17-11(2)4-6-15-17/h4,6,8H,3,5,7,9H2,1-2H3,(H,14,20)
InChIKeyAGNKFSKOKOJTFP-UHFFFAOYSA-N
XLogP0.81
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylamino)propyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530701
N-[3-(5-methylpyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519236
2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propanamide
CID 19539197
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530708
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522915
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19517837
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521391
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521341
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
2-(3-methyl-5-nitropyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 19530453
2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide
CID 19489329
N-(4-cyano-1-methylpyrazol-5-yl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530683

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide (CID 19530624) is 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide is Cc1cc([N+](=O)[O-])n(CC(=O)NCCCn2nccc2C)n1.
What is the InChIKey of 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide?
The InChIKey is AGNKFSKOKOJTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-10-8-13(19(21)22)18(16-10)9-12(20)14-5-3-7-17-11(2)4-6-15-17/h4,6,8H,3,5,7,9H2,1-2H3,(H,14,20).
What are the key properties of 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide?
2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide has a molecular weight of 306.33 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitropyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 19530624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).