methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate

C6H8N2O3 — CID 125106253

IUPACmethyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate
SMILESCOC(=O)Cc1c[nH][nH]c1=O
InChIInChI=1S/C6H8N2O3/c1-11-5(9)2-4-3-7-8-6(4)10/h3H,2H2,1H3,(H2,7,8,10)
InChIKeyLECGOYRQXXMAEG-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.58
Rot. Bonds2

About methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate

methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate (PubChem CID 125106253) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate
PubChem CID125106253
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Namemethyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate
SMILESCOC(=O)Cc1c[nH][nH]c1=O
InChIInChI=1S/C6H8N2O3/c1-11-5(9)2-4-3-7-8-6(4)10/h3H,2H2,1H3,(H2,7,8,10)
InChIKeyLECGOYRQXXMAEG-UHFFFAOYSA-N
XLogP-0.58
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093235
methyl 2-(5-chloro-2-oxo-1H-pyridin-4-yl)acetate
CID 130656120
methyl 2-[4-(2-methoxy-2-oxoethyl)thiophen-3-yl]acetate
CID 100929989
methyl 2-[6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093219
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 133093220
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate
CID 133102943
methyl 2-[5-(fluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134663170
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-(4-ethyl-6-oxo-1H-pyridazin-5-yl)acetate
CID 142690703

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate (CID 125106253) is methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate is COC(=O)Cc1c[nH][nH]c1=O.
What is the InChIKey of methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate?
The InChIKey is LECGOYRQXXMAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-11-5(9)2-4-3-7-8-6(4)10/h3H,2H2,1H3,(H2,7,8,10).
What are the key properties of methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate?
methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate has a molecular weight of 156.14 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate is sourced from PubChem (CID 125106253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).