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

C13H16F3N3O3 — CID 82591668

IUPAC2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESNC(=O)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)12-11-7(6-10(21)22)2-1-3-8(11)19(18-12)5-4-9(17)20/h7H,1-6H2,(H2,17,20)(H,21,22)
InChIKeyCJPQKFZICCUQEJ-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.67
Rot. Bonds5

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

2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591668) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591668
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESNC(=O)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)12-11-7(6-10(21)22)2-1-3-8(11)19(18-12)5-4-9(17)20/h7H,1-6H2,(H2,17,20)(H,21,22)
InChIKeyCJPQKFZICCUQEJ-UHFFFAOYSA-N
XLogP1.67
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]pentanoic acid
CID 66874623
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
3-[4-(Carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 82591364
2-[1-Cyclohexyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591389
2-[1-Tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591506
3-[4-(Aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 82593356
4-[[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229820
4-[2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120524482

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591668) is 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is NC(=O)CCn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O.
What is the InChIKey of 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is CJPQKFZICCUQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)12-11-7(6-10(21)22)2-1-3-8(11)19(18-12)5-4-9(17)20/h7H,1-6H2,(H2,17,20)(H,21,22).
What are the key properties of 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 319.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).