ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane

C13H20IN4O6P — CID 156638810

IUPACethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane
SMILESC.CCOC(=O)c1c[nH][nH]c1=O.CCOC(=O)c1cn(PI)[nH]c1=O
InChIInChI=1S/C6H8IN2O3P.C6H8N2O3.CH4/c1-2-12-6(11)4-3-9(13-7)8-5(4)10;1-2-11-6(10)4-3-7-8-5(4)9;/h3,13H,2H2,1H3,(H,8,10);3H,2H2,1H3,(H2,7,8,9);1H4
InChIKeyDPUIAWUNWJGVSH-UHFFFAOYSA-N
MW486.20 g/mol
LogP1.66
Rot. Bonds5

About ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane

ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane (PubChem CID 156638810) has the molecular formula C13H20IN4O6P and a molecular weight of 486.20 g/mol. Its IUPAC name is ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane.

Molecular Properties

Compound Nameethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane
PubChem CID156638810
Molecular FormulaC13H20IN4O6P
Molecular Weight486.20 g/mol
Exact Mass486.02
IUPAC Nameethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane
SMILESC.CCOC(=O)c1c[nH][nH]c1=O.CCOC(=O)c1cn(PI)[nH]c1=O
InChIInChI=1S/C6H8IN2O3P.C6H8N2O3.CH4/c1-2-12-6(11)4-3-9(13-7)8-5(4)10;1-2-11-6(10)4-3-7-8-5(4)9;/h3,13H,2H2,1H3,(H,8,10);3H,2H2,1H3,(H2,7,8,9);1H4
InChIKeyDPUIAWUNWJGVSH-UHFFFAOYSA-N
XLogP1.66
TPSA139.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.20
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane?
The IUPAC name of ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane (CID 156638810) is ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane.
What is the SMILES notation for ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane?
The canonical SMILES for ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane is C.CCOC(=O)c1c[nH][nH]c1=O.CCOC(=O)c1cn(PI)[nH]c1=O.
What is the InChIKey of ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane?
The InChIKey is DPUIAWUNWJGVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8IN2O3P.C6H8N2O3.CH4/c1-2-12-6(11)4-3-9(13-7)8-5(4)10;1-2-11-6(10)4-3-7-8-5(4)9;/h3,13H,2H2,1H3,(H,8,10);3H,2H2,1H3,(H2,7,8,9);1H4.
What are the key properties of ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane?
ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane has a molecular weight of 486.20 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane is sourced from PubChem (CID 156638810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).