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

C14H13FN2O2 — CID 16775317

IUPAC1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(F)c2)c2c1CCCC2
InChIInChI=1S/C14H13FN2O2/c15-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(16-17)14(18)19/h3-5,8H,1-2,6-7H2,(H,18,19)
InChIKeyOVDBFNKXTNAOBW-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.59
Rot. Bonds2

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

1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 16775317) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID16775317
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(F)c2)c2c1CCCC2
InChIInChI=1S/C14H13FN2O2/c15-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(16-17)14(18)19/h3-5,8H,1-2,6-7H2,(H,18,19)
InChIKeyOVDBFNKXTNAOBW-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 16775317) is 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is O=C(O)c1nn(-c2cccc(F)c2)c2c1CCCC2.
What is the InChIKey of 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is OVDBFNKXTNAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c15-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(16-17)14(18)19/h3-5,8H,1-2,6-7H2,(H,18,19).
What are the key properties of 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 16775317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).