3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole

C25H23FN2O4 — CID 19587583

IUPAC3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C25H23FN2O4/c1-29-22-11-5-16(13-24(22)31-3)20-15-21(17-6-12-23(30-2)25(14-17)32-4)28(27-20)19-9-7-18(26)8-10-19/h5-15H,1-4H3
InChIKeyWHATXWANFYUVDG-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.38
Rot. Bonds7

About 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole

3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole (PubChem CID 19587583) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole
PubChem CID19587583
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C25H23FN2O4/c1-29-22-11-5-16(13-24(22)31-3)20-15-21(17-6-12-23(30-2)25(14-17)32-4)28(27-20)19-9-7-18(26)8-10-19/h5-15H,1-4H3
InChIKeyWHATXWANFYUVDG-UHFFFAOYSA-N
XLogP5.38
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole?
The IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole (CID 19587583) is 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole.
What is the SMILES notation for 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole?
The canonical SMILES for 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole is COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole?
The InChIKey is WHATXWANFYUVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-29-22-11-5-16(13-24(22)31-3)20-15-21(17-6-12-23(30-2)25(14-17)32-4)28(27-20)19-9-7-18(26)8-10-19/h5-15H,1-4H3.
What are the key properties of 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole?
3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole has a molecular weight of 434.47 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole is sourced from PubChem (CID 19587583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).