(5-oxo-1-phenyl-4H-pyrazol-3-yl) formate

C10H8N2O3 — CID 90178800

IUPAC(5-oxo-1-phenyl-4H-pyrazol-3-yl) formate
SMILESO=COC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C10H8N2O3/c13-7-15-9-6-10(14)12(11-9)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyXKIGVMQOSXENQB-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.91
Rot. Bonds2

About (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate

(5-oxo-1-phenyl-4H-pyrazol-3-yl) formate (PubChem CID 90178800) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate.

Molecular Properties

Compound Name(5-oxo-1-phenyl-4H-pyrazol-3-yl) formate
PubChem CID90178800
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name(5-oxo-1-phenyl-4H-pyrazol-3-yl) formate
SMILESO=COC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C10H8N2O3/c13-7-15-9-6-10(14)12(11-9)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyXKIGVMQOSXENQB-UHFFFAOYSA-N
XLogP0.91
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate?
The IUPAC name of (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate (CID 90178800) is (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate.
What is the SMILES notation for (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate?
The canonical SMILES for (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate is O=COC1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate?
The InChIKey is XKIGVMQOSXENQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c13-7-15-9-6-10(14)12(11-9)8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate?
(5-oxo-1-phenyl-4H-pyrazol-3-yl) formate has a molecular weight of 204.19 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1-phenyl-4H-pyrazol-3-yl) formate is sourced from PubChem (CID 90178800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).