4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole

C25H21FN2O2 — CID 90154159

IUPAC4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(OC)c2/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C25H21FN2O2/c1-29-22-14-12-19(13-15-22)24-23(16-11-18-7-6-8-20(26)17-18)25(30-2)28(27-24)21-9-4-3-5-10-21/h3-17H,1-2H3/b16-11+
InChIKeyIDKWKWGMUCTULK-LFIBNONCSA-N
MW400.45 g/mol
LogP5.87
Rot. Bonds6

About 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole

4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole (PubChem CID 90154159) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole
PubChem CID90154159
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(OC)c2/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C25H21FN2O2/c1-29-22-14-12-19(13-15-22)24-23(16-11-18-7-6-8-20(26)17-18)25(30-2)28(27-24)21-9-4-3-5-10-21/h3-17H,1-2H3/b16-11+
InChIKeyIDKWKWGMUCTULK-LFIBNONCSA-N
XLogP5.87
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole?
The IUPAC name of 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole (CID 90154159) is 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole.
What is the SMILES notation for 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole?
The canonical SMILES for 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole is COc1ccc(-c2nn(-c3ccccc3)c(OC)c2/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole?
The InChIKey is IDKWKWGMUCTULK-LFIBNONCSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-29-22-14-12-19(13-15-22)24-23(16-11-18-7-6-8-20(26)17-18)25(30-2)28(27-24)21-9-4-3-5-10-21/h3-17H,1-2H3/b16-11+.
What are the key properties of 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole?
4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole has a molecular weight of 400.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-fluorophenyl)ethenyl]-5-methoxy-3-(4-methoxyphenyl)-1-phenylpyrazole is sourced from PubChem (CID 90154159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).