ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate

C7H9N3O4 — CID 12798371

IUPACethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(C)c(=O)c1N=O
InChIInChI=1S/C7H9N3O4/c1-3-14-7(12)5-4(9-13)6(11)10(2)8-5/h8H,3H2,1-2H3
InChIKeyLLCNFSLYGVAZEF-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.29
Rot. Bonds3

About ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 12798371) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID12798371
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Nameethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(C)c(=O)c1N=O
InChIInChI=1S/C7H9N3O4/c1-3-14-7(12)5-4(9-13)6(11)10(2)8-5/h8H,3H2,1-2H3
InChIKeyLLCNFSLYGVAZEF-UHFFFAOYSA-N
XLogP0.29
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate (CID 12798371) is ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(C)c(=O)c1N=O.
What is the InChIKey of ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is LLCNFSLYGVAZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-3-14-7(12)5-4(9-13)6(11)10(2)8-5/h8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 199.17 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-nitroso-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 12798371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).