1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C14H11F3N2O2 — CID 62812164

IUPAC1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(F)c(F)c(F)c2)c2c1CCCC2
InChIInChI=1S/C14H11F3N2O2/c15-9-5-7(6-10(16)12(9)17)19-11-4-2-1-3-8(11)13(18-19)14(20)21/h5-6H,1-4H2,(H,20,21)
InChIKeyGEFLATYRFDNGMY-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.87
Rot. Bonds2

About 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 62812164) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID62812164
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(F)c(F)c(F)c2)c2c1CCCC2
InChIInChI=1S/C14H11F3N2O2/c15-9-5-7(6-10(16)12(9)17)19-11-4-2-1-3-8(11)13(18-19)14(20)21/h5-6H,1-4H2,(H,20,21)
InChIKeyGEFLATYRFDNGMY-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.87
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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Related Compounds

1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 62812163
1-(3-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 16777598
1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16771623
1-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287468
1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16773246
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287059
1-(4-iodophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28976720
1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974111
1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771372
1-naphthalen-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974030
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 62812164) is 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is O=C(O)c1nn(-c2cc(F)c(F)c(F)c2)c2c1CCCC2.
What is the InChIKey of 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is GEFLATYRFDNGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-9-5-7(6-10(16)12(9)17)19-11-4-2-1-3-8(11)13(18-19)14(20)21/h5-6H,1-4H2,(H,20,21).
What are the key properties of 1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 2.87, 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)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 62812164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).