methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate

C8H12N2O3 — CID 129463209

IUPACmethyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate
SMILESCOC(=O)[C@H](C)n1[nH]c(C)cc1=O
InChIInChI=1S/C8H12N2O3/c1-5-4-7(11)10(9-5)6(2)8(12)13-3/h4,6,9H,1-3H3/t6-/m0/s1
InChIKeyRMMFGRMYTQFPAJ-LURJTMIESA-N
MW184.19 g/mol
LogP0.22
Rot. Bonds2

About methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate

methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate (PubChem CID 129463209) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate
PubChem CID129463209
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate
SMILESCOC(=O)[C@H](C)n1[nH]c(C)cc1=O
InChIInChI=1S/C8H12N2O3/c1-5-4-7(11)10(9-5)6(2)8(12)13-3/h4,6,9H,1-3H3/t6-/m0/s1
InChIKeyRMMFGRMYTQFPAJ-LURJTMIESA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate (CID 129463209) is methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate is COC(=O)[C@H](C)n1[nH]c(C)cc1=O.
What is the InChIKey of methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The InChIKey is RMMFGRMYTQFPAJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5-4-7(11)10(9-5)6(2)8(12)13-3/h4,6,9H,1-3H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate?
methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate has a molecular weight of 184.19 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoate is sourced from PubChem (CID 129463209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).