methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate

C9H12N2O4 — CID 102454334

IUPACmethyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1cc(CC(=O)OC)[nH]n1
InChIInChI=1S/C9H12N2O4/c1-14-8(12)4-6-3-7(11-10-6)5-9(13)15-2/h3H,4-5H2,1-2H3,(H,10,11)
InChIKeyBDSSJWUOTRLYEL-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.16
Rot. Bonds4

About methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate

methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate (PubChem CID 102454334) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate
PubChem CID102454334
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1cc(CC(=O)OC)[nH]n1
InChIInChI=1S/C9H12N2O4/c1-14-8(12)4-6-3-7(11-10-6)5-9(13)15-2/h3H,4-5H2,1-2H3,(H,10,11)
InChIKeyBDSSJWUOTRLYEL-UHFFFAOYSA-N
XLogP-0.16
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate (CID 102454334) is methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate is COC(=O)Cc1cc(CC(=O)OC)[nH]n1.
What is the InChIKey of methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate?
The InChIKey is BDSSJWUOTRLYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-14-8(12)4-6-3-7(11-10-6)5-9(13)15-2/h3H,4-5H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate?
methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate has a molecular weight of 212.20 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methoxy-2-oxoethyl)-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 102454334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).