2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid

C12H16F3N3O3 — CID 79265075

IUPAC2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
SMILESCc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-7-9(8(2)17(3)16-7)4-10(19)18(5-11(20)21)6-12(13,14)15/h4-6H2,1-3H3,(H,20,21)
InChIKeyMNINSKMMKWGZIM-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.05
Rot. Bonds5

About 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid

2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid (PubChem CID 79265075) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
PubChem CID79265075
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
SMILESCc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-7-9(8(2)17(3)16-7)4-10(19)18(5-11(20)21)6-12(13,14)15/h4-6H2,1-3H3,(H,20,21)
InChIKeyMNINSKMMKWGZIM-UHFFFAOYSA-N
XLogP1.05
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid (CID 79265075) is 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid is Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid?
The InChIKey is MNINSKMMKWGZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-7-9(8(2)17(3)16-7)4-10(19)18(5-11(20)21)6-12(13,14)15/h4-6H2,1-3H3,(H,20,21).
What are the key properties of 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid?
2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid has a molecular weight of 307.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 79265075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).