ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate

C22H23N3O5 — CID 155658213

IUPACethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(C2(CCOc3ccc(-c4ccn[nH]4)nc3)OCCO2)c1
InChIInChI=1S/C22H23N3O5/c1-2-27-21(26)16-4-3-5-17(14-16)22(29-12-13-30-22)9-11-28-18-6-7-19(23-15-18)20-8-10-24-25-20/h3-8,10,14-15H,2,9,11-13H2,1H3,(H,24,25)
InChIKeyDGTHWUDTMIOOAM-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.32
Rot. Bonds8

About ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate

ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate (PubChem CID 155658213) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate
PubChem CID155658213
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(C2(CCOc3ccc(-c4ccn[nH]4)nc3)OCCO2)c1
InChIInChI=1S/C22H23N3O5/c1-2-27-21(26)16-4-3-5-17(14-16)22(29-12-13-30-22)9-11-28-18-6-7-19(23-15-18)20-8-10-24-25-20/h3-8,10,14-15H,2,9,11-13H2,1H3,(H,24,25)
InChIKeyDGTHWUDTMIOOAM-UHFFFAOYSA-N
XLogP3.32
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate with MolForge

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Related Compounds

ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate
CID 142527004
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
4-[(2R)-2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]cyclohexyl]butan-2-one
CID 130360220
5-[(3-methylphenyl)methoxy]-2-(1H-pyrazol-5-yl)pyridine
CID 130360604
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
diethyl benzene-1,3-dicarboxylate
CID 12491
4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
CID 142526977
ethyl 6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 122554521
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
ethyl 3-(1H-pyrrolo[3,2-c]pyridin-6-yl)benzoate
CID 67059870
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate?
The IUPAC name of ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate (CID 155658213) is ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate is CCOC(=O)c1cccc(C2(CCOc3ccc(-c4ccn[nH]4)nc3)OCCO2)c1.
What is the InChIKey of ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate?
The InChIKey is DGTHWUDTMIOOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-27-21(26)16-4-3-5-17(14-16)22(29-12-13-30-22)9-11-28-18-6-7-19(23-15-18)20-8-10-24-25-20/h3-8,10,14-15H,2,9,11-13H2,1H3,(H,24,25).
What are the key properties of ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate?
ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate is sourced from PubChem (CID 155658213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).