4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C13H10F4N2 — CID 78028976

IUPAC4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFc1cc(C2CCc3[nH]ncc32)ccc1C(F)(F)F
InChIInChI=1S/C13H10F4N2/c14-11-5-7(1-3-10(11)13(15,16)17)8-2-4-12-9(8)6-18-19-12/h1,3,5-6,8H,2,4H2,(H,18,19)
InChIKeyUPMUSGPVLOLHTA-UHFFFAOYSA-N
MW270.23 g/mol
LogP3.65
Rot. Bonds1

About 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 78028976) has the molecular formula C13H10F4N2 and a molecular weight of 270.23 g/mol. Its IUPAC name is 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID78028976
Molecular FormulaC13H10F4N2
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFc1cc(C2CCc3[nH]ncc32)ccc1C(F)(F)F
InChIInChI=1S/C13H10F4N2/c14-11-5-7(1-3-10(11)13(15,16)17)8-2-4-12-9(8)6-18-19-12/h1,3,5-6,8H,2,4H2,(H,18,19)
InChIKeyUPMUSGPVLOLHTA-UHFFFAOYSA-N
XLogP3.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 78028976) is 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is Fc1cc(C2CCc3[nH]ncc32)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is UPMUSGPVLOLHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2/c14-11-5-7(1-3-10(11)13(15,16)17)8-2-4-12-9(8)6-18-19-12/h1,3,5-6,8H,2,4H2,(H,18,19).
What are the key properties of 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 270.23 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 78028976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).