2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide

C8H12N4O3 — CID 1258992

IUPAC2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C8H12N4O3/c1-6(2)9-8(13)5-11-4-3-7(10-11)12(14)15/h3-4,6H,5H2,1-2H3,(H,9,13)
InChIKeyRAPNXSOFMGJYRS-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.32
Rot. Bonds4

About 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide

2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide (PubChem CID 1258992) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide
PubChem CID1258992
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C8H12N4O3/c1-6(2)9-8(13)5-11-4-3-7(10-11)12(14)15/h3-4,6H,5H2,1-2H3,(H,9,13)
InChIKeyRAPNXSOFMGJYRS-UHFFFAOYSA-N
XLogP0.32
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.32
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-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide (CID 1258992) is 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide?
The InChIKey is RAPNXSOFMGJYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6(2)9-8(13)5-11-4-3-7(10-11)12(14)15/h3-4,6H,5H2,1-2H3,(H,9,13).
What are the key properties of 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide?
2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide has a molecular weight of 212.21 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 1258992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).