ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate

C7H10N2O3 — CID 13017365

IUPACethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(=O)C1C
InChIInChI=1S/C7H10N2O3/c1-3-12-7(11)5-4(2)6(10)9-8-5/h4H,3H2,1-2H3,(H,9,10)
InChIKeyHHPURWMFEZOBHJ-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.33
Rot. Bonds2

About ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate

ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate (PubChem CID 13017365) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate
PubChem CID13017365
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Nameethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(=O)C1C
InChIInChI=1S/C7H10N2O3/c1-3-12-7(11)5-4(2)6(10)9-8-5/h4H,3H2,1-2H3,(H,9,10)
InChIKeyHHPURWMFEZOBHJ-UHFFFAOYSA-N
XLogP-0.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate (CID 13017365) is ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1=NNC(=O)C1C.
What is the InChIKey of ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate?
The InChIKey is HHPURWMFEZOBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3-12-7(11)5-4(2)6(10)9-8-5/h4H,3H2,1-2H3,(H,9,10).
What are the key properties of ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate?
ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate has a molecular weight of 170.17 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 13017365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).