2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide

C14H16N4O3 — CID 2861112

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C14H16N4O3/c1-10-8-13(18(20)21)16-17(10)9-14(19)15-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,15,19)
InChIKeyMNIRMFLJSSZBCR-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.98
Rot. Bonds5

About 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide

2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide (PubChem CID 2861112) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide
PubChem CID2861112
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C14H16N4O3/c1-10-8-13(18(20)21)16-17(10)9-14(19)15-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,15,19)
InChIKeyMNIRMFLJSSZBCR-UHFFFAOYSA-N
XLogP1.98
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide (CID 2861112) is 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide?
The InChIKey is MNIRMFLJSSZBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-8-13(18(20)21)16-17(10)9-14(19)15-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,15,19).
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide?
2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide has a molecular weight of 288.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2861112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).