methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate

C9H14N2O3 — CID 176947998

IUPACmethyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate
SMILESCOC(=O)Cc1cc(=O)n(C(C)C)[nH]1
InChIInChI=1S/C9H14N2O3/c1-6(2)11-8(12)4-7(10-11)5-9(13)14-3/h4,6,10H,5H2,1-3H3
InChIKeyOVPJKANBHIYSJJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.47
Rot. Bonds3

About methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate

methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate (PubChem CID 176947998) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate
PubChem CID176947998
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate
SMILESCOC(=O)Cc1cc(=O)n(C(C)C)[nH]1
InChIInChI=1S/C9H14N2O3/c1-6(2)11-8(12)4-7(10-11)5-9(13)14-3/h4,6,10H,5H2,1-3H3
InChIKeyOVPJKANBHIYSJJ-UHFFFAOYSA-N
XLogP0.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate (CID 176947998) is methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate is COC(=O)Cc1cc(=O)n(C(C)C)[nH]1.
What is the InChIKey of methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate?
The InChIKey is OVPJKANBHIYSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(2)11-8(12)4-7(10-11)5-9(13)14-3/h4,6,10H,5H2,1-3H3.
What are the key properties of methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate?
methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate has a molecular weight of 198.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate is sourced from PubChem (CID 176947998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).