2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

C13H17F3N2O2 — CID 82591272

IUPAC2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCC(C)n1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C13H17F3N2O2/c1-7(2)18-9-5-3-4-8(6-10(19)20)11(9)12(17-18)13(14,15)16/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyBISFNSTTZVQIHT-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.38
Rot. Bonds3

About 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591272) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591272
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCC(C)n1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C13H17F3N2O2/c1-7(2)18-9-5-3-4-8(6-10(19)20)11(9)12(17-18)13(14,15)16/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyBISFNSTTZVQIHT-UHFFFAOYSA-N
XLogP3.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 1084875
2H-Indazole-3-acetic acid, 4,5,6,7-tetrahydro-2-methyl-
CID 210809
2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005992
4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]butanoic acid
CID 25247665
5-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]pentanoic acid
CID 66874623
2-Methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]butanoic acid
CID 66874735
Methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]pentanoate
CID 66874892
2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)butanoic acid
CID 71186980
4-[4-Amino-5-(difluoromethyl)-3-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 175860400
3-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 50987850
4,4,4-trifluoro-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)butanoic acid
CID 63154984
2-Fluoro-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
CID 81358709

Frequently Asked Questions

What is the IUPAC name of 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591272) is 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is CC(C)n1nc(C(F)(F)F)c2c1CCCC2CC(=O)O.
What is the InChIKey of 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is BISFNSTTZVQIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-7(2)18-9-5-3-4-8(6-10(19)20)11(9)12(17-18)13(14,15)16/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 290.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).