3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile

C14H9F4N3O — CID 146152667

IUPAC3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(O)c(-n2nc(C(F)(F)F)c3c2CCC3)c1
InChIInChI=1S/C14H9F4N3O/c15-9-4-7(6-19)5-11(12(9)22)21-10-3-1-2-8(10)13(20-21)14(16,17)18/h4-5,22H,1-3H2
InChIKeyPUVOGQBBCLFEHZ-UHFFFAOYSA-N
MW311.24 g/mol
LogP3.10
Rot. Bonds1

About 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile

3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile (PubChem CID 146152667) has the molecular formula C14H9F4N3O and a molecular weight of 311.24 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile
PubChem CID146152667
Molecular FormulaC14H9F4N3O
Molecular Weight311.24 g/mol
Exact Mass311.07
IUPAC Name3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(O)c(-n2nc(C(F)(F)F)c3c2CCC3)c1
InChIInChI=1S/C14H9F4N3O/c15-9-4-7(6-19)5-11(12(9)22)21-10-3-1-2-8(10)13(20-21)14(16,17)18/h4-5,22H,1-3H2
InChIKeyPUVOGQBBCLFEHZ-UHFFFAOYSA-N
XLogP3.10
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile (CID 146152667) is 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile is N#Cc1cc(F)c(O)c(-n2nc(C(F)(F)F)c3c2CCC3)c1.
What is the InChIKey of 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile?
The InChIKey is PUVOGQBBCLFEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O/c15-9-4-7(6-19)5-11(12(9)22)21-10-3-1-2-8(10)13(20-21)14(16,17)18/h4-5,22H,1-3H2.
What are the key properties of 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile?
3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile has a molecular weight of 311.24 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-5-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 146152667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).