methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate

C5H6N2O3 — CID 6957297

IUPACmethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
SMILESCOC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C5H6N2O3/c1-10-5(9)3-2-4(8)7-6-3/h2H,1H3,(H2,6,7,8)
InChIKeyJTJZOTYGFHOHMK-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.51
Rot. Bonds1

About methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate

methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate (PubChem CID 6957297) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
PubChem CID6957297
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Namemethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
SMILESCOC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C5H6N2O3/c1-10-5(9)3-2-4(8)7-6-3/h2H,1H3,(H2,6,7,8)
InChIKeyJTJZOTYGFHOHMK-UHFFFAOYSA-N
XLogP-0.51
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate (CID 6957297) is methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate is COC(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate?
The InChIKey is JTJZOTYGFHOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c1-10-5(9)3-2-4(8)7-6-3/h2H,1H3,(H2,6,7,8).
What are the key properties of methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate?
methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate has a molecular weight of 142.11 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 6957297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).