N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide

C12H12N4O4 — CID 19521520

IUPACN-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCOc1cccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1
InChIInChI=1S/C12H12N4O4/c1-20-10-4-2-3-9(7-10)13-12(17)8-15-6-5-11(14-15)16(18)19/h2-7H,8H2,1H3,(H,13,17)
InChIKeyFCFVSMHYMAJIOK-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.44
Rot. Bonds5

About N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide

N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521520) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521520
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCOc1cccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1
InChIInChI=1S/C12H12N4O4/c1-20-10-4-2-3-9(7-10)13-12(17)8-15-6-5-11(14-15)16(18)19/h2-7H,8H2,1H3,(H,13,17)
InChIKeyFCFVSMHYMAJIOK-UHFFFAOYSA-N
XLogP1.44
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide (CID 19521520) is N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide is COc1cccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is FCFVSMHYMAJIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-20-10-4-2-3-9(7-10)13-12(17)8-15-6-5-11(14-15)16(18)19/h2-7H,8H2,1H3,(H,13,17).
What are the key properties of N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 276.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).