7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid

C13H18F3N3O3 — CID 119227434

IUPAC7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O3/c14-13(15,16)10-6-8-19(18-10)9-11(20)17-7-4-2-1-3-5-12(21)22/h6,8H,1-5,7,9H2,(H,17,20)(H,21,22)
InChIKeyXUBMFDCIWOPONB-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.05
Rot. Bonds9

About 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid

7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid (PubChem CID 119227434) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid
PubChem CID119227434
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O3/c14-13(15,16)10-6-8-19(18-10)9-11(20)17-7-4-2-1-3-5-12(21)22/h6,8H,1-5,7,9H2,(H,17,20)(H,21,22)
InChIKeyXUBMFDCIWOPONB-UHFFFAOYSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.05
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 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid (CID 119227434) is 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid?
The InChIKey is XUBMFDCIWOPONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c14-13(15,16)10-6-8-19(18-10)9-11(20)17-7-4-2-1-3-5-12(21)22/h6,8H,1-5,7,9H2,(H,17,20)(H,21,22).
What are the key properties of 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid?
7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid has a molecular weight of 321.30 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]heptanoic acid is sourced from PubChem (CID 119227434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).