2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

C9H12F3N3O2 — CID 83089041

IUPAC2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCc1nn(C)cc1C(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3N3O2/c1-5-6(3-15(2)14-5)7(8(16)17)13-4-9(10,11)12/h3,7,13H,4H2,1-2H3,(H,16,17)
InChIKeyAWLBZTTUSIOOPL-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.01
Rot. Bonds4

About 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 83089041) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID83089041
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCc1nn(C)cc1C(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3N3O2/c1-5-6(3-15(2)14-5)7(8(16)17)13-4-9(10,11)12/h3,7,13H,4H2,1-2H3,(H,16,17)
InChIKeyAWLBZTTUSIOOPL-UHFFFAOYSA-N
XLogP1.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 49879438
2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59229531
2-amino-2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 75355602
2-{[(tert-butoxy)carbonyl]amino}-2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 79584356
2-(((tert-butoxy)carbonyl)amino)-2-(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 83088702
2-(4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid
CID 119055638
2-(5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 154828514
2-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]propanoic acid
CID 155937641
[1-(2-hydroxyethyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetic acid
CID 66937810
[1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetic acid
CID 66937924
2-[1-(2-Hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66937928
2-[1-(2-Hydroxyethyl)-5-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66938138

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 83089041) is 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is Cc1nn(C)cc1C(NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is AWLBZTTUSIOOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5-6(3-15(2)14-5)7(8(16)17)13-4-9(10,11)12/h3,7,13H,4H2,1-2H3,(H,16,17).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 251.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 83089041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).