5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

C14H11F3N2O2 — CID 12003787

IUPAC5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)CC2
InChIInChI=1S/C14H11F3N2O2/c15-7-4-8(12(17)10(16)5-7)6-1-2-11-9(3-6)13(14(20)21)19-18-11/h4-6H,1-3H2,(H,18,19)(H,20,21)
InChIKeyDKRWTSSIUWFPPD-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.80
Rot. Bonds2

About 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (PubChem CID 12003787) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
PubChem CID12003787
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)CC2
InChIInChI=1S/C14H11F3N2O2/c15-7-4-8(12(17)10(16)5-7)6-1-2-11-9(3-6)13(14(20)21)19-18-11/h4-6H,1-3H2,(H,18,19)(H,20,21)
InChIKeyDKRWTSSIUWFPPD-UHFFFAOYSA-N
XLogP2.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The IUPAC name of 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (CID 12003787) is 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The canonical SMILES for 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid is O=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)CC2.
What is the InChIKey of 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The InChIKey is DKRWTSSIUWFPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-7-4-8(12(17)10(16)5-7)6-1-2-11-9(3-6)13(14(20)21)19-18-11/h4-6H,1-3H2,(H,18,19)(H,20,21).
What are the key properties of 5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
5-(2,3,5-trifluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 2.80, 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)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 12003787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).