diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate

C20H20N2O4 — CID 71723968

IUPACdiethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2ccccc2c1-n1cccn1
InChIInChI=1S/C20H20N2O4/c1-3-25-19(23)17(20(24)26-4-2)16-11-10-14-8-5-6-9-15(14)18(16)22-13-7-12-21-22/h5-13,17H,3-4H2,1-2H3
InChIKeyUNBQGSMADPCUHX-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.24
Rot. Bonds6

About diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate

diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate (PubChem CID 71723968) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate
PubChem CID71723968
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namediethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2ccccc2c1-n1cccn1
InChIInChI=1S/C20H20N2O4/c1-3-25-19(23)17(20(24)26-4-2)16-11-10-14-8-5-6-9-15(14)18(16)22-13-7-12-21-22/h5-13,17H,3-4H2,1-2H3
InChIKeyUNBQGSMADPCUHX-UHFFFAOYSA-N
XLogP3.24
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate?
The IUPAC name of diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate (CID 71723968) is diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc2ccccc2c1-n1cccn1.
What is the InChIKey of diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate?
The InChIKey is UNBQGSMADPCUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-25-19(23)17(20(24)26-4-2)16-11-10-14-8-5-6-9-15(14)18(16)22-13-7-12-21-22/h5-13,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate?
diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate has a molecular weight of 352.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate is sourced from PubChem (CID 71723968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).