1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

C13H9F3N2O2 — CID 62812163

IUPAC1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(F)c(F)c(F)c2)c2c1CCC2
InChIInChI=1S/C13H9F3N2O2/c14-8-4-6(5-9(15)11(8)16)18-10-3-1-2-7(10)12(17-18)13(19)20/h4-5H,1-3H2,(H,19,20)
InChIKeyXTCDTYXELSOJCX-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.48
Rot. Bonds2

About 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (PubChem CID 62812163) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
PubChem CID62812163
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(F)c(F)c(F)c2)c2c1CCC2
InChIInChI=1S/C13H9F3N2O2/c14-8-4-6(5-9(15)11(8)16)18-10-3-1-2-7(10)12(17-18)13(19)20/h4-5H,1-3H2,(H,19,20)
InChIKeyXTCDTYXELSOJCX-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (CID 62812163) is 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2cc(F)c(F)c(F)c2)c2c1CCC2.
What is the InChIKey of 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The InChIKey is XTCDTYXELSOJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-8-4-6(5-9(15)11(8)16)18-10-3-1-2-7(10)12(17-18)13(19)20/h4-5H,1-3H2,(H,19,20).
What are the key properties of 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid has a molecular weight of 282.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 62812163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).