[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C23H17FN4O4 — CID 16579422

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccon1
InChIInChI=1S/C23H17FN4O4/c24-18-9-6-16(7-10-18)23-17(14-28(26-23)19-4-2-1-3-5-19)8-11-22(30)31-15-21(29)25-20-12-13-32-27-20/h1-14H,15H2,(H,25,27,29)/b11-8+
InChIKeyVCPXSRWTQAVLGK-DHZHZOJOSA-N
MW432.41 g/mol
LogP3.86
Rot. Bonds7

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 16579422) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID16579422
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccon1
InChIInChI=1S/C23H17FN4O4/c24-18-9-6-16(7-10-18)23-17(14-28(26-23)19-4-2-1-3-5-19)8-11-22(30)31-15-21(29)25-20-12-13-32-27-20/h1-14H,15H2,(H,25,27,29)/b11-8+
InChIKeyVCPXSRWTQAVLGK-DHZHZOJOSA-N
XLogP3.86
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 16579422) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccon1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is VCPXSRWTQAVLGK-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H17FN4O4/c24-18-9-6-16(7-10-18)23-17(14-28(26-23)19-4-2-1-3-5-19)8-11-22(30)31-15-21(29)25-20-12-13-32-27-20/h1-14H,15H2,(H,25,27,29)/b11-8+.
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 432.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16579422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).