methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate

C6H8N2O3 — CID 66486687

IUPACmethyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C)C(=O)C1
InChIInChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3H2,1-2H3
InChIKeyWANMFNLIGZQKRD-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.62
Rot. Bonds1

About methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate

methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate (PubChem CID 66486687) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate
PubChem CID66486687
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Namemethyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C)C(=O)C1
InChIInChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3H2,1-2H3
InChIKeyWANMFNLIGZQKRD-UHFFFAOYSA-N
XLogP-0.62
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate (CID 66486687) is methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C)C(=O)C1.
What is the InChIKey of methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate?
The InChIKey is WANMFNLIGZQKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3H2,1-2H3.
What are the key properties of methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate?
methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate has a molecular weight of 156.14 g/mol, XLogP of -0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-oxo-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 66486687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).