1-(4-nitropyrazol-1-yl)propan-2-one

C6H7N3O3 — CID 683555

IUPAC1-(4-nitropyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C6H7N3O3/c1-5(10)3-8-4-6(2-7-8)9(11)12/h2,4H,3H2,1H3
InChIKeyPKQRYSOYVRXKOH-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.38
Rot. Bonds3

About 1-(4-nitropyrazol-1-yl)propan-2-one

1-(4-nitropyrazol-1-yl)propan-2-one (PubChem CID 683555) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)propan-2-one
PubChem CID683555
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name1-(4-nitropyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C6H7N3O3/c1-5(10)3-8-4-6(2-7-8)9(11)12/h2,4H,3H2,1H3
InChIKeyPKQRYSOYVRXKOH-UHFFFAOYSA-N
XLogP0.38
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.38
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-(4-nitropyrazol-1-yl)propan-2-one?
The IUPAC name of 1-(4-nitropyrazol-1-yl)propan-2-one (CID 683555) is 1-(4-nitropyrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)propan-2-one?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)propan-2-one is CC(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)propan-2-one?
The InChIKey is PKQRYSOYVRXKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-5(10)3-8-4-6(2-7-8)9(11)12/h2,4H,3H2,1H3.
What are the key properties of 1-(4-nitropyrazol-1-yl)propan-2-one?
1-(4-nitropyrazol-1-yl)propan-2-one has a molecular weight of 169.14 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)propan-2-one is sourced from PubChem (CID 683555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).