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

C14H20F3N3O2 — CID 82591342

IUPAC2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCN(C)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C14H20F3N3O2/c1-19(2)6-7-20-10-5-3-4-9(8-11(21)22)12(10)13(18-20)14(15,16)17/h9H,3-8H2,1-2H3,(H,21,22)
InChIKeyXCGVLUQGASZPNN-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.36
Rot. Bonds5

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

2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591342) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591342
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCN(C)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C14H20F3N3O2/c1-19(2)6-7-20-10-5-3-4-9(8-11(21)22)12(10)13(18-20)14(15,16)17/h9H,3-8H2,1-2H3,(H,21,22)
InChIKeyXCGVLUQGASZPNN-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2H-Indazole-3-acetic acid, 4,5,6,7-tetrahydro-2-methyl-
CID 210809
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
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-[1-Propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591272
2-[1-(2-Amino-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591312
2-[1-(Carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591327
2-[1-(2-Methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591353
3-[4-(Carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 82591364

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591342) is 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is CN(C)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is XCGVLUQGASZPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-19(2)6-7-20-10-5-3-4-9(8-11(21)22)12(10)13(18-20)14(15,16)17/h9H,3-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 319.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).