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

C13H14N2O3 — CID 22059094

IUPACmethyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)C2=NNC(=O)C2)cc1
InChIInChI=1S/C13H14N2O3/c1-8(11-7-12(16)15-14-11)9-3-5-10(6-4-9)13(17)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyHQCDGNVCEWFGTB-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.45
Rot. Bonds3

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

methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate (PubChem CID 22059094) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate
PubChem CID22059094
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)C2=NNC(=O)C2)cc1
InChIInChI=1S/C13H14N2O3/c1-8(11-7-12(16)15-14-11)9-3-5-10(6-4-9)13(17)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyHQCDGNVCEWFGTB-UHFFFAOYSA-N
XLogP1.45
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 146166532
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CID 160944375
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
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methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate (CID 22059094) is methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate is COC(=O)c1ccc(C(C)C2=NNC(=O)C2)cc1.
What is the InChIKey of methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate?
The InChIKey is HQCDGNVCEWFGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(11-7-12(16)15-14-11)9-3-5-10(6-4-9)13(17)18-2/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate?
methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate has a molecular weight of 246.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-oxo-1,4-dihydropyrazol-3-yl)ethyl]benzoate is sourced from PubChem (CID 22059094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).