1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C21H22N2O4 — CID 71552544

IUPAC1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCCO4)C2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(24)23-19(13-18(22-23)15-4-7-17(25-2)8-5-15)16-6-9-20-21(12-16)27-11-3-10-26-20/h4-9,12,19H,3,10-11,13H2,1-2H3
InChIKeyLEBPVFRPBIXIIL-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.55
Rot. Bonds3

About 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71552544) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71552544
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCCO4)C2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(24)23-19(13-18(22-23)15-4-7-17(25-2)8-5-15)16-6-9-20-21(12-16)27-11-3-10-26-20/h4-9,12,19H,3,10-11,13H2,1-2H3
InChIKeyLEBPVFRPBIXIIL-UHFFFAOYSA-N
XLogP3.55
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71552544) is 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCCO4)C2)cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LEBPVFRPBIXIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(24)23-19(13-18(22-23)15-4-7-17(25-2)8-5-15)16-6-9-20-21(12-16)27-11-3-10-26-20/h4-9,12,19H,3,10-11,13H2,1-2H3.
What are the key properties of 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 366.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71552544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).