methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate

C8H12N2O3 — CID 129057224

IUPACmethyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate
SMILESCOC(=O)Cc1[nH]n(C)c(=O)c1C
InChIInChI=1S/C8H12N2O3/c1-5-6(4-7(11)13-3)9-10(2)8(5)12/h9H,4H2,1-3H3
InChIKeyVONDICFBXTUNHF-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.26
Rot. Bonds2

About methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate

methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate (PubChem CID 129057224) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate
PubChem CID129057224
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate
SMILESCOC(=O)Cc1[nH]n(C)c(=O)c1C
InChIInChI=1S/C8H12N2O3/c1-5-6(4-7(11)13-3)9-10(2)8(5)12/h9H,4H2,1-3H3
InChIKeyVONDICFBXTUNHF-UHFFFAOYSA-N
XLogP-0.26
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate?
The IUPAC name of methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate (CID 129057224) is methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate?
The canonical SMILES for methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate is COC(=O)Cc1[nH]n(C)c(=O)c1C.
What is the InChIKey of methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate?
The InChIKey is VONDICFBXTUNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5-6(4-7(11)13-3)9-10(2)8(5)12/h9H,4H2,1-3H3.
What are the key properties of methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate?
methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate has a molecular weight of 184.19 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetate is sourced from PubChem (CID 129057224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).