1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone

C8H11N3O3 — CID 129266687

IUPAC1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])nn1C(C)C
InChIInChI=1S/C8H11N3O3/c1-5(2)10-7(6(3)12)4-8(9-10)11(13)14/h4-5H,1-3H3
InChIKeyHYJBDEAXMQOLHF-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.57
Rot. Bonds3

About 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone

1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone (PubChem CID 129266687) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone
PubChem CID129266687
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])nn1C(C)C
InChIInChI=1S/C8H11N3O3/c1-5(2)10-7(6(3)12)4-8(9-10)11(13)14/h4-5H,1-3H3
InChIKeyHYJBDEAXMQOLHF-UHFFFAOYSA-N
XLogP1.57
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
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 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone (CID 129266687) is 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])nn1C(C)C.
What is the InChIKey of 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone?
The InChIKey is HYJBDEAXMQOLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5(2)10-7(6(3)12)4-8(9-10)11(13)14/h4-5H,1-3H3.
What are the key properties of 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone?
1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone has a molecular weight of 197.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-1-propan-2-ylpyrazol-5-yl)ethanone is sourced from PubChem (CID 129266687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).