3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole

C28H20F6N4 — CID 58704680

IUPAC3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCC(c1ccccc1)(c1ccn(-c2cccc(C(F)(F)F)c2)n1)c1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H20F6N4/c1-26(19-7-3-2-4-8-19,24-13-15-37(35-24)22-11-5-9-20(17-22)27(29,30)31)25-14-16-38(36-25)23-12-6-10-21(18-23)28(32,33)34/h2-18H,1H3
InChIKeyHXHLFMOMNLUONV-UHFFFAOYSA-N
MW526.48 g/mol
LogP7.45
Rot. Bonds5

About 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole

3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 58704680) has the molecular formula C28H20F6N4 and a molecular weight of 526.48 g/mol. Its IUPAC name is 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID58704680
Molecular FormulaC28H20F6N4
Molecular Weight526.48 g/mol
Exact Mass526.16
IUPAC Name3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCC(c1ccccc1)(c1ccn(-c2cccc(C(F)(F)F)c2)n1)c1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H20F6N4/c1-26(19-7-3-2-4-8-19,24-13-15-37(35-24)22-11-5-9-20(17-22)27(29,30)31)25-14-16-38(36-25)23-12-6-10-21(18-23)28(32,33)34/h2-18H,1H3
InChIKeyHXHLFMOMNLUONV-UHFFFAOYSA-N
XLogP7.45
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole (CID 58704680) is 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole is CC(c1ccccc1)(c1ccn(-c2cccc(C(F)(F)F)c2)n1)c1ccn(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is HXHLFMOMNLUONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N4/c1-26(19-7-3-2-4-8-19,24-13-15-37(35-24)22-11-5-9-20(17-22)27(29,30)31)25-14-16-38(36-25)23-12-6-10-21(18-23)28(32,33)34/h2-18H,1H3.
What are the key properties of 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole?
3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 526.48 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-phenyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 58704680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).