methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate

C12H14N4O3 — CID 2989848

IUPACmethyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2nc(C)cc(C)n2)C(=O)C1
InChIInChI=1S/C12H14N4O3/c1-7-4-8(2)14-12(13-7)16-10(17)5-9(15-16)6-11(18)19-3/h4H,5-6H2,1-3H3
InChIKeyGEIGROSBPKCYRF-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.75
Rot. Bonds3

About methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate

methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate (PubChem CID 2989848) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate
PubChem CID2989848
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2nc(C)cc(C)n2)C(=O)C1
InChIInChI=1S/C12H14N4O3/c1-7-4-8(2)14-12(13-7)16-10(17)5-9(15-16)6-11(18)19-3/h4H,5-6H2,1-3H3
InChIKeyGEIGROSBPKCYRF-UHFFFAOYSA-N
XLogP0.75
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate (CID 2989848) is methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate is COC(=O)CC1=NN(c2nc(C)cc(C)n2)C(=O)C1.
What is the InChIKey of methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate?
The InChIKey is GEIGROSBPKCYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-4-8(2)14-12(13-7)16-10(17)5-9(15-16)6-11(18)19-3/h4H,5-6H2,1-3H3.
What are the key properties of methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate?
methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate has a molecular weight of 262.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-4H-pyrazol-3-yl]acetate is sourced from PubChem (CID 2989848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).