methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate

C13H14N2O4 — CID 3155913

IUPACmethyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1
InChIInChI=1S/C13H14N2O4/c1-18-11-5-3-10(4-6-11)15-12(16)7-9(14-15)8-13(17)19-2/h3-6H,7-8H2,1-2H3
InChIKeyCBUZAPHIURLGAR-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.35
Rot. Bonds4

About methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate

methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate (PubChem CID 3155913) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate
PubChem CID3155913
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1
InChIInChI=1S/C13H14N2O4/c1-18-11-5-3-10(4-6-11)15-12(16)7-9(14-15)8-13(17)19-2/h3-6H,7-8H2,1-2H3
InChIKeyCBUZAPHIURLGAR-UHFFFAOYSA-N
XLogP1.35
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate (CID 3155913) is methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate is COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1.
What is the InChIKey of methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate?
The InChIKey is CBUZAPHIURLGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-11-5-3-10(4-6-11)15-12(16)7-9(14-15)8-13(17)19-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate?
methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate has a molecular weight of 262.26 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate is sourced from PubChem (CID 3155913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).