methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate

C20H26N2O4 — CID 3722831

IUPACmethyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate
SMILESCOC(=O)CCCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C20H26N2O4/c1-26-18(24)11-6-5-10-17(23)21-14-7-15-22(21)19(25)20(12-13-20)16-8-3-2-4-9-16/h2-4,8-9H,5-7,10-15H2,1H3
InChIKeyAGVMVOURBIXZTN-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.43
Rot. Bonds7

About methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate

methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate (PubChem CID 3722831) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate
PubChem CID3722831
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate
SMILESCOC(=O)CCCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C20H26N2O4/c1-26-18(24)11-6-5-10-17(23)21-14-7-15-22(21)19(25)20(12-13-20)16-8-3-2-4-9-16/h2-4,8-9H,5-7,10-15H2,1H3
InChIKeyAGVMVOURBIXZTN-UHFFFAOYSA-N
XLogP2.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate?
The IUPAC name of methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate (CID 3722831) is methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate.
What is the SMILES notation for methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate?
The canonical SMILES for methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate is COC(=O)CCCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1.
What is the InChIKey of methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate?
The InChIKey is AGVMVOURBIXZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-26-18(24)11-6-5-10-17(23)21-14-7-15-22(21)19(25)20(12-13-20)16-8-3-2-4-9-16/h2-4,8-9H,5-7,10-15H2,1H3.
What are the key properties of methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate?
methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate has a molecular weight of 358.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate is sourced from PubChem (CID 3722831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).