2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid

C13H12F3N3O2 — CID 115069639

IUPAC2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESNc1c(CC(=O)O)cnn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-4-2-1-3-8(10)7-19-12(17)9(6-18-19)5-11(20)21/h1-4,6H,5,7,17H2,(H,20,21)
InChIKeyDXEMWVAPAVHKIV-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.16
Rot. Bonds4

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

2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 115069639) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID115069639
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESNc1c(CC(=O)O)cnn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-4-2-1-3-8(10)7-19-12(17)9(6-18-19)5-11(20)21/h1-4,6H,5,7,17H2,(H,20,21)
InChIKeyDXEMWVAPAVHKIV-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 90391420
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
3-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-amine
CID 150423324
3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
CID 115069455
2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 82528037
2-(4-aminopyrazol-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 62879757
1-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
CID 140648853
2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid
CID 115580456
[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 115069424
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
5-amino-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 82365365
2-[2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetic acid
CID 91659625

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 115069639) is 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid is Nc1c(CC(=O)O)cnn1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is DXEMWVAPAVHKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)10-4-2-1-3-8(10)7-19-12(17)9(6-18-19)5-11(20)21/h1-4,6H,5,7,17H2,(H,20,21).
What are the key properties of 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 299.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 115069639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).