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

C12H12N2O3 — CID 121214256

IUPACmethyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate
SMILESCOC(=O)Cn1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C12H12N2O3/c1-17-12(16)8-14-11(15)7-10(13-14)9-5-3-2-4-6-9/h2-7,13H,8H2,1H3
InChIKeyQEOORBCOEKXONJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.02
Rot. Bonds3

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

methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate (PubChem CID 121214256) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate
PubChem CID121214256
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate
SMILESCOC(=O)Cn1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C12H12N2O3/c1-17-12(16)8-14-11(15)7-10(13-14)9-5-3-2-4-6-9/h2-7,13H,8H2,1H3
InChIKeyQEOORBCOEKXONJ-UHFFFAOYSA-N
XLogP1.02
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.02
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-5-phenyl-1H-pyrazol-2-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate (CID 121214256) is methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate is COC(=O)Cn1[nH]c(-c2ccccc2)cc1=O.
What is the InChIKey of methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate?
The InChIKey is QEOORBCOEKXONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-12(16)8-14-11(15)7-10(13-14)9-5-3-2-4-6-9/h2-7,13H,8H2,1H3.
What are the key properties of methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate?
methyl 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)acetate has a molecular weight of 232.24 g/mol, XLogP of 1.02, 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-5-phenyl-1H-pyrazol-2-yl)acetate is sourced from PubChem (CID 121214256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).