methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate

C16H22N2O4 — CID 59769716

IUPACmethyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CCN2CCCO)cc1
InChIInChI=1S/C16H22N2O4/c1-22-16(21)14-5-3-13(4-6-14)7-11-18-15(20)8-10-17(18)9-2-12-19/h3-6,19H,2,7-12H2,1H3
InChIKeyIHENHXSOSFSSMH-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.85
Rot. Bonds7

About methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate

methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate (PubChem CID 59769716) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
PubChem CID59769716
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CCN2CCCO)cc1
InChIInChI=1S/C16H22N2O4/c1-22-16(21)14-5-3-13(4-6-14)7-11-18-15(20)8-10-17(18)9-2-12-19/h3-6,19H,2,7-12H2,1H3
InChIKeyIHENHXSOSFSSMH-UHFFFAOYSA-N
XLogP0.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;uranium;vanadium
CID 59769737
methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 66890428
methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 66888886
4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 59769699
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate
CID 11539976
4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 69108955
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714246
1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)
CID 158875801
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate (CID 59769716) is methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCN2C(=O)CCN2CCCO)cc1.
What is the InChIKey of methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The InChIKey is IHENHXSOSFSSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-22-16(21)14-5-3-13(4-6-14)7-11-18-15(20)8-10-17(18)9-2-12-19/h3-6,19H,2,7-12H2,1H3.
What are the key properties of methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate has a molecular weight of 306.36 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 59769716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).