3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid

C12H16F3N3O3 — CID 60831941

IUPAC3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c1-8(2)18(6-4-11(20)21)10(19)7-17-5-3-9(16-17)12(13,14)15/h3,5,8H,4,6-7H2,1-2H3,(H,20,21)
InChIKeyJWGNEUSWNNFJGF-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.61
Rot. Bonds6

About 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid

3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 60831941) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
PubChem CID60831941
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c1-8(2)18(6-4-11(20)21)10(19)7-17-5-3-9(16-17)12(13,14)15/h3,5,8H,4,6-7H2,1-2H3,(H,20,21)
InChIKeyJWGNEUSWNNFJGF-UHFFFAOYSA-N
XLogP1.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (CID 60831941) is 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is JWGNEUSWNNFJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-8(2)18(6-4-11(20)21)10(19)7-17-5-3-9(16-17)12(13,14)15/h3,5,8H,4,6-7H2,1-2H3,(H,20,21).
What are the key properties of 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 60831941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).