5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid

C8H8F2N2O2 — CID 105454102

IUPAC5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC(F)(F)CC2
InChIInChI=1S/C8H8F2N2O2/c9-8(10)2-1-5-4(3-8)6(7(13)14)12-11-5/h1-3H2,(H,11,12)(H,13,14)
InChIKeyHKGQLZGBHCVQQO-UHFFFAOYSA-N
MW202.16 g/mol
LogP1.23
Rot. Bonds1

About 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid

5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 105454102) has the molecular formula C8H8F2N2O2 and a molecular weight of 202.16 g/mol. Its IUPAC name is 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID105454102
Molecular FormulaC8H8F2N2O2
Molecular Weight202.16 g/mol
Exact Mass202.06
IUPAC Name5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC(F)(F)CC2
InChIInChI=1S/C8H8F2N2O2/c9-8(10)2-1-5-4(3-8)6(7(13)14)12-11-5/h1-3H2,(H,11,12)(H,13,14)
InChIKeyHKGQLZGBHCVQQO-UHFFFAOYSA-N
XLogP1.23
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid (CID 105454102) is 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid is O=C(O)c1n[nH]c2c1CC(F)(F)CC2.
What is the InChIKey of 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is HKGQLZGBHCVQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O2/c9-8(10)2-1-5-4(3-8)6(7(13)14)12-11-5/h1-3H2,(H,11,12)(H,13,14).
What are the key properties of 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid?
5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 202.16 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1,4,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 105454102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).