3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid

C13H12F3N3O2 — CID 115069455

IUPAC3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
SMILESNc1c(CCC(=O)O)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-1-2-4-10(9)19-12(17)8(7-18-19)5-6-11(20)21/h1-4,7H,5-6,17H2,(H,20,21)
InChIKeyTXNYQBNNRTVJIV-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.49
Rot. Bonds4

About 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid

3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid (PubChem CID 115069455) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
PubChem CID115069455
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
SMILESNc1c(CCC(=O)O)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-1-2-4-10(9)19-12(17)8(7-18-19)5-6-11(20)21/h1-4,7H,5-6,17H2,(H,20,21)
InChIKeyTXNYQBNNRTVJIV-UHFFFAOYSA-N
XLogP2.49
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
CID 82528030
[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 115069424
3-[5-amino-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115069456
5-amino-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 82365365
2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 82528037
2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 115069639
(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 82528031
5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 82528028
3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115068462
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
3-[5-amino-1-(2-fluorophenyl)pyrazol-4-yl]propan-1-ol
CID 63376503
CID 87898400
CID 87898400

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid (CID 115069455) is 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid is Nc1c(CCC(=O)O)cnn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The InChIKey is TXNYQBNNRTVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-1-2-4-10(9)19-12(17)8(7-18-19)5-6-11(20)21/h1-4,7H,5-6,17H2,(H,20,21).
What are the key properties of 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 115069455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).