3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

C13H15F3N2O4 — CID 82591364

IUPAC3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)12-11-7(6-10(21)22)2-1-3-8(11)18(17-12)5-4-9(19)20/h7H,1-6H2,(H,19,20)(H,21,22)
InChIKeyWOPVJNCPKUOPQL-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.27
Rot. Bonds5

About 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (PubChem CID 82591364) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
PubChem CID82591364
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)12-11-7(6-10(21)22)2-1-3-8(11)18(17-12)5-4-9(19)20/h7H,1-6H2,(H,19,20)(H,21,22)
InChIKeyWOPVJNCPKUOPQL-UHFFFAOYSA-N
XLogP2.27
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H-Indazole-3-acetic acid, 4,5,6,7-tetrahydro-2-methyl-
CID 210809
3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
CID 25323871
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
Methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]pentanoate
CID 66874892
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-(Dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591342
2-[1-(2-Methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591353
2-[1-Cyclohexyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591389

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (CID 82591364) is 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is O=C(O)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O.
What is the InChIKey of 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The InChIKey is WOPVJNCPKUOPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c14-13(15,16)12-11-7(6-10(21)22)2-1-3-8(11)18(17-12)5-4-9(19)20/h7H,1-6H2,(H,19,20)(H,21,22).
What are the key properties of 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid has a molecular weight of 320.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is sourced from PubChem (CID 82591364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).