2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one

C9H9N5O3 — CID 4915876

IUPAC2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one
SMILESCC(C(=O)n1cccn1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H9N5O3/c1-7(9(15)12-4-2-3-10-12)13-6-8(5-11-13)14(16)17/h2-7H,1H3
InChIKeyUDTKUEBCPIYCKK-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.89
Rot. Bonds3

About 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one

2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one (PubChem CID 4915876) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one
PubChem CID4915876
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one
SMILESCC(C(=O)n1cccn1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H9N5O3/c1-7(9(15)12-4-2-3-10-12)13-6-8(5-11-13)14(16)17/h2-7H,1H3
InChIKeyUDTKUEBCPIYCKK-UHFFFAOYSA-N
XLogP0.89
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one (CID 4915876) is 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one is CC(C(=O)n1cccn1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one?
The InChIKey is UDTKUEBCPIYCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c1-7(9(15)12-4-2-3-10-12)13-6-8(5-11-13)14(16)17/h2-7H,1H3.
What are the key properties of 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one?
2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one has a molecular weight of 235.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-1-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 4915876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).