(E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one

C19H17F2N5O3 — CID 75475246

IUPAC(E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one
SMILESCn1cc(-c2nc(C3COCCN3C(=O)/C=C/c3c(F)cccc3F)no2)cn1
InChIInChI=1S/C19H17F2N5O3/c1-25-10-12(9-22-25)19-23-18(24-29-19)16-11-28-8-7-26(16)17(27)6-5-13-14(20)3-2-4-15(13)21/h2-6,9-10,16H,7-8,11H2,1H3/b6-5+
InChIKeyAZZYBDWXTIXDPA-AATRIKPKSA-N
MW401.37 g/mol
LogP2.36
Rot. Bonds4

About (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one

(E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 75475246) has the molecular formula C19H17F2N5O3 and a molecular weight of 401.37 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one
PubChem CID75475246
Molecular FormulaC19H17F2N5O3
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Name(E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one
SMILESCn1cc(-c2nc(C3COCCN3C(=O)/C=C/c3c(F)cccc3F)no2)cn1
InChIInChI=1S/C19H17F2N5O3/c1-25-10-12(9-22-25)19-23-18(24-29-19)16-11-28-8-7-26(16)17(27)6-5-13-14(20)3-2-4-15(13)21/h2-6,9-10,16H,7-8,11H2,1H3/b6-5+
InChIKeyAZZYBDWXTIXDPA-AATRIKPKSA-N
XLogP2.36
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one (CID 75475246) is (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one is Cn1cc(-c2nc(C3COCCN3C(=O)/C=C/c3c(F)cccc3F)no2)cn1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is AZZYBDWXTIXDPA-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17F2N5O3/c1-25-10-12(9-22-25)19-23-18(24-29-19)16-11-28-8-7-26(16)17(27)6-5-13-14(20)3-2-4-15(13)21/h2-6,9-10,16H,7-8,11H2,1H3/b6-5+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one?
(E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 401.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-1-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 75475246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).