ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate

C11H18N2O3 — CID 119053561

IUPACethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate
SMILESCCCn1[nH]c(=O)c(CC(=O)OCC)c1C
InChIInChI=1S/C11H18N2O3/c1-4-6-13-8(3)9(11(15)12-13)7-10(14)16-5-2/h4-7H2,1-3H3,(H,12,15)
InChIKeyVUERCJQRRQDQLV-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.00
Rot. Bonds5

About ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate

ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate (PubChem CID 119053561) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate
PubChem CID119053561
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate
SMILESCCCn1[nH]c(=O)c(CC(=O)OCC)c1C
InChIInChI=1S/C11H18N2O3/c1-4-6-13-8(3)9(11(15)12-13)7-10(14)16-5-2/h4-7H2,1-3H3,(H,12,15)
InChIKeyVUERCJQRRQDQLV-UHFFFAOYSA-N
XLogP1.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate (CID 119053561) is ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate is CCCn1[nH]c(=O)c(CC(=O)OCC)c1C.
What is the InChIKey of ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate?
The InChIKey is VUERCJQRRQDQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-6-13-8(3)9(11(15)12-13)7-10(14)16-5-2/h4-7H2,1-3H3,(H,12,15).
What are the key properties of ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate?
ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate has a molecular weight of 226.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 119053561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).