ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate

C20H19N3O3 — CID 142527004

IUPACethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C20H19N3O3/c1-2-25-20(24)9-6-15-4-3-5-16(12-15)14-26-17-7-8-18(21-13-17)19-10-11-22-23-19/h3-13H,2,14H2,1H3,(H,22,23)/b9-6+
InChIKeyBMWPCDRZFODZRD-RMKNXTFCSA-N
MW349.39 g/mol
LogP3.63
Rot. Bonds7

About ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 142527004) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate
PubChem CID142527004
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C20H19N3O3/c1-2-25-20(24)9-6-15-4-3-5-16(12-15)14-26-17-7-8-18(21-13-17)19-10-11-22-23-19/h3-13H,2,14H2,1H3,(H,22,23)/b9-6+
InChIKeyBMWPCDRZFODZRD-RMKNXTFCSA-N
XLogP3.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate (CID 142527004) is ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1.
What is the InChIKey of ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is BMWPCDRZFODZRD-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-25-20(24)9-6-15-4-3-5-16(12-15)14-26-17-7-8-18(21-13-17)19-10-11-22-23-19/h3-13H,2,14H2,1H3,(H,22,23)/b9-6+.
What are the key properties of ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 349.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 142527004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).