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

C8H12N2O3 — CID 90892396

IUPACmethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
SMILESCOC(=O)C(C)c1cc(=O)n(C)[nH]1
InChIInChI=1S/C8H12N2O3/c1-5(8(12)13-3)6-4-7(11)10(2)9-6/h4-5,9H,1-3H3
InChIKeyKKWFQFUOJFCHCL-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.01
Rot. Bonds2

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

methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate (PubChem CID 90892396) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
PubChem CID90892396
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
SMILESCOC(=O)C(C)c1cc(=O)n(C)[nH]1
InChIInChI=1S/C8H12N2O3/c1-5(8(12)13-3)6-4-7(11)10(2)9-6/h4-5,9H,1-3H3
InChIKeyKKWFQFUOJFCHCL-UHFFFAOYSA-N
XLogP-0.01
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 ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate?
The IUPAC name of methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate (CID 90892396) is methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate.
What is the SMILES notation for methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate?
The canonical SMILES for methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate is COC(=O)C(C)c1cc(=O)n(C)[nH]1.
What is the InChIKey of methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate?
The InChIKey is KKWFQFUOJFCHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(8(12)13-3)6-4-7(11)10(2)9-6/h4-5,9H,1-3H3.
What are the key properties of methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate?
methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate has a molecular weight of 184.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate is sourced from PubChem (CID 90892396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).