5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid

C13H9F3N2O2 — CID 12003490

IUPAC5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)C2
InChIInChI=1S/C13H9F3N2O2/c14-6-3-7(11(16)9(15)4-6)5-1-8-10(2-5)17-18-12(8)13(19)20/h3-5H,1-2H2,(H,17,18)(H,19,20)
InChIKeyRLMNVSLAEYDKEG-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.41
Rot. Bonds2

About 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid

5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid (PubChem CID 12003490) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid
PubChem CID12003490
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)C2
InChIInChI=1S/C13H9F3N2O2/c14-6-3-7(11(16)9(15)4-6)5-1-8-10(2-5)17-18-12(8)13(19)20/h3-5H,1-2H2,(H,17,18)(H,19,20)
InChIKeyRLMNVSLAEYDKEG-UHFFFAOYSA-N
XLogP2.41
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid (CID 12003490) is 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)C2.
What is the InChIKey of 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid?
The InChIKey is RLMNVSLAEYDKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-6-3-7(11(16)9(15)4-6)5-1-8-10(2-5)17-18-12(8)13(19)20/h3-5H,1-2H2,(H,17,18)(H,19,20).
What are the key properties of 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid?
5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid has a molecular weight of 282.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,5-trifluorophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 12003490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).