(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid

C9H9F3N2O2 — CID 96581853

IUPAC(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
SMILESO=C(O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)7-5-3-4(8(15)16)1-2-6(5)13-14-7/h4H,1-3H2,(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyFQWHXFWCSTWEHH-BYPYZUCNSA-N
MW234.18 g/mol
LogP1.62
Rot. Bonds1

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

(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid (PubChem CID 96581853) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
PubChem CID96581853
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
SMILESO=C(O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)7-5-3-4(8(15)16)1-2-6(5)13-14-7/h4H,1-3H2,(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyFQWHXFWCSTWEHH-BYPYZUCNSA-N
XLogP1.62
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 6483899
3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
CID 23005990
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71607210
3-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 73357524
4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride
CID 155822215
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71756824
2-[3-(Trifluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid
CID 71184893
2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid
CID 71185029
2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydro-1H-cyclopenta[c]pyrazol-4-yl]acetic acid
CID 71185034
2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydro-1H-cyclopenta[c]pyrazol-5-yl]acetic acid
CID 71185055
Ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate
CID 71185095

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid?
The IUPAC name of (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid (CID 96581853) is (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid.
What is the SMILES notation for (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid?
The canonical SMILES for (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid is O=C(O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid?
The InChIKey is FQWHXFWCSTWEHH-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)7-5-3-4(8(15)16)1-2-6(5)13-14-7/h4H,1-3H2,(H,13,14)(H,15,16)/t4-/m0/s1.
What are the key properties of (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid?
(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid has a molecular weight of 234.18 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 96581853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).