(4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C25H18F2N2O2 — CID 7841923

IUPAC(4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCc1ccc(F)cc1
InChIInChI=1S/C25H18F2N2O2/c26-21-11-6-18(7-12-21)17-31-24(30)15-10-20-16-29(23-4-2-1-3-5-23)28-25(20)19-8-13-22(27)14-9-19/h1-16H,17H2/b15-10+
InChIKeyIZZHZDVVFUGWHT-XNTDXEJSSA-N
MW416.43 g/mol
LogP5.57
Rot. Bonds6

About (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

(4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 7841923) has the molecular formula C25H18F2N2O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID7841923
Molecular FormulaC25H18F2N2O2
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name(4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCc1ccc(F)cc1
InChIInChI=1S/C25H18F2N2O2/c26-21-11-6-18(7-12-21)17-31-24(30)15-10-20-16-29(23-4-2-1-3-5-23)28-25(20)19-8-13-22(27)14-9-19/h1-16H,17H2/b15-10+
InChIKeyIZZHZDVVFUGWHT-XNTDXEJSSA-N
XLogP5.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 7841923) is (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is IZZHZDVVFUGWHT-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H18F2N2O2/c26-21-11-6-18(7-12-21)17-31-24(30)15-10-20-16-29(23-4-2-1-3-5-23)28-25(20)19-8-13-22(27)14-9-19/h1-16H,17H2/b15-10+.
What are the key properties of (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
(4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 416.43 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7841923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).