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

C15H18N4O4 — CID 2978791

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H18N4O4/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)16-8-12-5-4-6-13(7-12)23-3/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKeyXQEWERWJZLYWHB-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.73
Rot. Bonds6

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 2978791) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID2978791
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H18N4O4/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)16-8-12-5-4-6-13(7-12)23-3/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKeyXQEWERWJZLYWHB-UHFFFAOYSA-N
XLogP1.73
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6887278
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
CID 135613620
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 841200
N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841766
N-(3-methoxybenzyl)-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 2978699
N-(3-methoxybenzyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 2983678
ethyl (3,5-dimethyl-4-{[(3-methyl-4-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1507006
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-methoxybenzyl)butanamide
CID 5056530
N-[(3-methoxyphenyl)methyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309499
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 24982871
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(2-hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide
CID 135521452

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide (CID 2978791) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is XQEWERWJZLYWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)16-8-12-5-4-6-13(7-12)23-3/h4-7H,8-9H2,1-3H3,(H,16,20).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 318.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2978791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).