methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate

C13H14N2O3 — CID 91320640

IUPACmethyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C13H14N2O3/c1-18-13(17)10-5-2-9(3-6-10)4-7-11-8-12(16)15-14-11/h2-3,5-6,8H,4,7H2,1H3,(H2,14,15,16)
InChIKeyPIJMCOOLSPBJRD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate

methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate (PubChem CID 91320640) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate
PubChem CID91320640
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C13H14N2O3/c1-18-13(17)10-5-2-9(3-6-10)4-7-11-8-12(16)15-14-11/h2-3,5-6,8H,4,7H2,1H3,(H2,14,15,16)
InChIKeyPIJMCOOLSPBJRD-UHFFFAOYSA-N
XLogP1.27
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
CID 6957297
methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
CID 134272989
methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate
CID 166612276
methyl 4-[2-(piperidine-4-carbonylamino)ethyl]benzoate
CID 119277519
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582432

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate (CID 91320640) is methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate is COC(=O)c1ccc(CCc2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate?
The InChIKey is PIJMCOOLSPBJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-13(17)10-5-2-9(3-6-10)4-7-11-8-12(16)15-14-11/h2-3,5-6,8H,4,7H2,1H3,(H2,14,15,16).
What are the key properties of methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate?
methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate has a molecular weight of 246.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate is sourced from PubChem (CID 91320640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).