benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate

C22H20N2O3 — CID 172877635

IUPACbenzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate
SMILESO=C(Cn1cc(-c2ccc3c(c2)C(=O)CCC3)cn1)OCc1ccccc1
InChIInChI=1S/C22H20N2O3/c25-21-8-4-7-17-9-10-18(11-20(17)21)19-12-23-24(13-19)14-22(26)27-15-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14-15H2
InChIKeyUTLTVGATQOOXCE-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.81
Rot. Bonds5

About benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate

benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate (PubChem CID 172877635) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate
PubChem CID172877635
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namebenzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate
SMILESO=C(Cn1cc(-c2ccc3c(c2)C(=O)CCC3)cn1)OCc1ccccc1
InChIInChI=1S/C22H20N2O3/c25-21-8-4-7-17-9-10-18(11-20(17)21)19-12-23-24(13-19)14-22(26)27-15-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14-15H2
InChIKeyUTLTVGATQOOXCE-UHFFFAOYSA-N
XLogP3.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate (CID 172877635) is benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate is O=C(Cn1cc(-c2ccc3c(c2)C(=O)CCC3)cn1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate?
The InChIKey is UTLTVGATQOOXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c25-21-8-4-7-17-9-10-18(11-20(17)21)19-12-23-24(13-19)14-22(26)27-15-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14-15H2.
What are the key properties of benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate?
benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate has a molecular weight of 360.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate is sourced from PubChem (CID 172877635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).