4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

C10H12F3N3O3 — CID 43354981

IUPAC4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)7-3-5-16(15-7)6-8(17)14-4-1-2-9(18)19/h3,5H,1-2,4,6H2,(H,14,17)(H,18,19)
InChIKeyGXEWUUZJOKDBBR-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.88
Rot. Bonds6

About 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 43354981) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
PubChem CID43354981
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)7-3-5-16(15-7)6-8(17)14-4-1-2-9(18)19/h3,5H,1-2,4,6H2,(H,14,17)(H,18,19)
InChIKeyGXEWUUZJOKDBBR-UHFFFAOYSA-N
XLogP0.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (CID 43354981) is 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is GXEWUUZJOKDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c11-10(12,13)7-3-5-16(15-7)6-8(17)14-4-1-2-9(18)19/h3,5H,1-2,4,6H2,(H,14,17)(H,18,19).
What are the key properties of 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 279.22 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43354981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).