6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid

C12H16F3N3O3 — CID 43352865

IUPAC6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)9-5-7-18(17-9)8-10(19)16-6-3-1-2-4-11(20)21/h5,7H,1-4,6,8H2,(H,16,19)(H,20,21)
InChIKeyZIAKUPAINDXFKV-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.66
Rot. Bonds8

About 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid

6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid (PubChem CID 43352865) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid
PubChem CID43352865
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)9-5-7-18(17-9)8-10(19)16-6-3-1-2-4-11(20)21/h5,7H,1-4,6,8H2,(H,16,19)(H,20,21)
InChIKeyZIAKUPAINDXFKV-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.66
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 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid (CID 43352865) is 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid?
The InChIKey is ZIAKUPAINDXFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)9-5-7-18(17-9)8-10(19)16-6-3-1-2-4-11(20)21/h5,7H,1-4,6,8H2,(H,16,19)(H,20,21).
What are the key properties of 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid?
6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 43352865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).