1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione

C11H8N2O2 — CID 11171630

IUPAC1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cn[nH]c1)c1ccccc1
InChIInChI=1S/C11H8N2O2/c14-10(8-4-2-1-3-5-8)11(15)9-6-12-13-7-9/h1-7H,(H,12,13)
InChIKeyIZKNPLHKCAWETF-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.48
Rot. Bonds3

About 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione

1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione (PubChem CID 11171630) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione
PubChem CID11171630
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cn[nH]c1)c1ccccc1
InChIInChI=1S/C11H8N2O2/c14-10(8-4-2-1-3-5-8)11(15)9-6-12-13-7-9/h1-7H,(H,12,13)
InChIKeyIZKNPLHKCAWETF-UHFFFAOYSA-N
XLogP1.48
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione (CID 11171630) is 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione is O=C(C(=O)c1cn[nH]c1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione?
The InChIKey is IZKNPLHKCAWETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c14-10(8-4-2-1-3-5-8)11(15)9-6-12-13-7-9/h1-7H,(H,12,13).
What are the key properties of 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione?
1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione has a molecular weight of 200.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1H-pyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 11171630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).