1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

C8H6IN5O3 — CID 1256486

IUPAC1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)n1cc(I)cn1
InChIInChI=1S/C8H6IN5O3/c9-6-1-11-13(3-6)8(15)5-12-4-7(2-10-12)14(16)17/h1-4H,5H2
InChIKeyOMVPAMCZBRAVOA-UHFFFAOYSA-N
MW347.07 g/mol
LogP0.93
Rot. Bonds3

About 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 1256486) has the molecular formula C8H6IN5O3 and a molecular weight of 347.07 g/mol. Its IUPAC name is 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID1256486
Molecular FormulaC8H6IN5O3
Molecular Weight347.07 g/mol
Exact Mass346.95
IUPAC Name1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)n1cc(I)cn1
InChIInChI=1S/C8H6IN5O3/c9-6-1-11-13(3-6)8(15)5-12-4-7(2-10-12)14(16)17/h1-4H,5H2
InChIKeyOMVPAMCZBRAVOA-UHFFFAOYSA-N
XLogP0.93
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.07
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 1256486) is 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)n1cc(I)cn1.
What is the InChIKey of 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is OMVPAMCZBRAVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN5O3/c9-6-1-11-13(3-6)8(15)5-12-4-7(2-10-12)14(16)17/h1-4H,5H2.
What are the key properties of 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 347.07 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodopyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1256486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).