methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate

C12H14N2O3 — CID 70433974

IUPACmethyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2NC(=O)CC2C)cc1
InChIInChI=1S/C12H14N2O3/c1-8-7-11(15)13-14(8)10-5-3-9(4-6-10)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,13,15)
InChIKeyNHCPLLCTJBMZJV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.10
Rot. Bonds2

About methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate

methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate (PubChem CID 70433974) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate
PubChem CID70433974
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2NC(=O)CC2C)cc1
InChIInChI=1S/C12H14N2O3/c1-8-7-11(15)13-14(8)10-5-3-9(4-6-10)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,13,15)
InChIKeyNHCPLLCTJBMZJV-UHFFFAOYSA-N
XLogP1.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid
CID 84698468
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 175133649
methyl 4-(3-acetyl-2-oxoimidazolidin-1-yl)benzoate
CID 71252328
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
CID 117022475
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate?
The IUPAC name of methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate (CID 70433974) is methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate is COC(=O)c1ccc(N2NC(=O)CC2C)cc1.
What is the InChIKey of methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate?
The InChIKey is NHCPLLCTJBMZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-7-11(15)13-14(8)10-5-3-9(4-6-10)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,13,15).
What are the key properties of methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate?
methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate has a molecular weight of 234.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate is sourced from PubChem (CID 70433974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).