1-(1-methyl-5-nitropyrazol-3-yl)ethanone

C6H7N3O3 — CID 82412966

IUPAC1-(1-methyl-5-nitropyrazol-3-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])n(C)n1
InChIInChI=1S/C6H7N3O3/c1-4(10)5-3-6(9(11)12)8(2)7-5/h3H,1-2H3
InChIKeyKDWDARZONWOBGQ-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.53
Rot. Bonds2

About 1-(1-methyl-5-nitropyrazol-3-yl)ethanone

1-(1-methyl-5-nitropyrazol-3-yl)ethanone (PubChem CID 82412966) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 1-(1-methyl-5-nitropyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-5-nitropyrazol-3-yl)ethanone
PubChem CID82412966
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name1-(1-methyl-5-nitropyrazol-3-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])n(C)n1
InChIInChI=1S/C6H7N3O3/c1-4(10)5-3-6(9(11)12)8(2)7-5/h3H,1-2H3
InChIKeyKDWDARZONWOBGQ-UHFFFAOYSA-N
XLogP0.53
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.53
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-(1-methyl-5-nitropyrazol-3-yl)ethanone?
The IUPAC name of 1-(1-methyl-5-nitropyrazol-3-yl)ethanone (CID 82412966) is 1-(1-methyl-5-nitropyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-5-nitropyrazol-3-yl)ethanone?
The canonical SMILES for 1-(1-methyl-5-nitropyrazol-3-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])n(C)n1.
What is the InChIKey of 1-(1-methyl-5-nitropyrazol-3-yl)ethanone?
The InChIKey is KDWDARZONWOBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-4(10)5-3-6(9(11)12)8(2)7-5/h3H,1-2H3.
What are the key properties of 1-(1-methyl-5-nitropyrazol-3-yl)ethanone?
1-(1-methyl-5-nitropyrazol-3-yl)ethanone has a molecular weight of 169.14 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-5-nitropyrazol-3-yl)ethanone is sourced from PubChem (CID 82412966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).