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

C31H21FN6O4 — CID 171356065

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

(E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 171356065) has the molecular formula C31H21FN6O4 and a molecular weight of 560.55 g/mol. Its IUPAC name is (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• PubChem CID: 171356065
• Molecular Formula: C31H21FN6O4
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.16
• IUPAC Name: (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccncc2)OC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C31H21FN6O4/c32-24-11-9-22(10-12-24)29-27(20-36(34-29)25-4-2-1-3-5-25)31-37(35-30(42-31)23-16-18-33-19-17-23)28(39)15-8-21-6-13-26(14-7-21)38(40)41/h1-20,31H/b15-8+
• InChIKey: LZKFEFUWMAMVHG-OVCLIPMQSA-N
• XLogP: 5.91
• TPSA: 115.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 171356065) is (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

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

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

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

The InChIKey is LZKFEFUWMAMVHG-OVCLIPMQSA-N. The full InChI is InChI=1S/C31H21FN6O4/c32-24-11-9-22(10-12-24)29-27(20-36(34-29)25-4-2-1-3-5-25)31-37(35-30(42-31)23-16-18-33-19-17-23)28(39)15-8-21-6-13-26(14-7-21)38(40)41/h1-20,31H/b15-8+.

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

(E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 560.55 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 171356065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).