N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide

C14H20N6O4 — CID 48506880

IUPACN-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCOCCn1nc(C)c(CNC(=O)Cn2ccc([N+](=O)[O-])n2)c1C
InChIInChI=1S/C14H20N6O4/c1-10-12(11(2)19(16-10)6-7-24-3)8-15-14(21)9-18-5-4-13(17-18)20(22)23/h4-5H,6-9H2,1-3H3,(H,15,21)
InChIKeyDMMAOXXWNOKOHP-UHFFFAOYSA-N
MW336.35 g/mol
LogP0.57
Rot. Bonds8

About N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 48506880) has the molecular formula C14H20N6O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID48506880
Molecular FormulaC14H20N6O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC NameN-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCOCCn1nc(C)c(CNC(=O)Cn2ccc([N+](=O)[O-])n2)c1C
InChIInChI=1S/C14H20N6O4/c1-10-12(11(2)19(16-10)6-7-24-3)8-15-14(21)9-18-5-4-13(17-18)20(22)23/h4-5H,6-9H2,1-3H3,(H,15,21)
InChIKeyDMMAOXXWNOKOHP-UHFFFAOYSA-N
XLogP0.57
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.57
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-methoxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521736
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565843
N-[(2-methylpyrazol-3-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521589
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide
CID 35208736
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521721
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 115700396
N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55082351
4-(diethylamino)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide
CID 86850984
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-(2-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 48506880) is N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide is COCCn1nc(C)c(CNC(=O)Cn2ccc([N+](=O)[O-])n2)c1C.
What is the InChIKey of N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is DMMAOXXWNOKOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O4/c1-10-12(11(2)19(16-10)6-7-24-3)8-15-14(21)9-18-5-4-13(17-18)20(22)23/h4-5H,6-9H2,1-3H3,(H,15,21).
What are the key properties of N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 336.35 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 48506880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).