(E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one

C31H21F2N5O2 — CID 171345176

About (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one

(E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one (PubChem CID 171345176) has the molecular formula C31H21F2N5O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one
• PubChem CID: 171345176
• Molecular Formula: C31H21F2N5O2
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.17
• IUPAC Name: (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cccc(F)c1)N1N=C(c2ccncc2)OC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C31H21F2N5O2/c32-24-12-10-22(11-13-24)29-27(20-37(35-29)26-7-2-1-3-8-26)31-38(36-30(40-31)23-15-17-34-18-16-23)28(39)14-9-21-5-4-6-25(33)19-21/h1-20,31H/b14-9+
• InChIKey: MJDVJHXYKPTDNU-NTEUORMPSA-N
• XLogP: 6.15
• TPSA: 72.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one (CID 171345176) is (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1N=C(c2ccncc2)OC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.

What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one?

The InChIKey is MJDVJHXYKPTDNU-NTEUORMPSA-N. The full InChI is InChI=1S/C31H21F2N5O2/c32-24-12-10-22(11-13-24)29-27(20-37(35-29)26-7-2-1-3-8-26)31-38(36-30(40-31)23-15-17-34-18-16-23)28(39)14-9-21-5-4-6-25(33)19-21/h1-20,31H/b14-9+.

What are the key properties of (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one?

(E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one has a molecular weight of 533.54 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 171345176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).