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

C10H12F3N3O3 — CID 43172661

IUPAC3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-6(4-9(18)19)14-8(17)5-16-3-2-7(15-16)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyUCJJTRUSARVLLN-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.88
Rot. Bonds5

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

3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 43172661) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
PubChem CID43172661
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-6(4-9(18)19)14-8(17)5-16-3-2-7(15-16)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyUCJJTRUSARVLLN-UHFFFAOYSA-N
XLogP0.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

N-tert-butyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 2809211
methyl (2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)carbamate
CID 71807998
N-(2-sulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 177679812
3-sulfanyl-N-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]propanamide
CID 177680795
3-[3-(Methylcarbamoyl)pyrazol-1-yl]butanoic acid
CID 64777796
2-amino-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid hydrochloride
CID 75480514
(3S)-3-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]hexanoic acid
CID 100243078
(3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one
CID 136587005
N-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]cyclopropanecarboxamide
CID 19587970
N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530990
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
CID 19620739
3-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
CID 43670351

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (CID 43172661) is 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is UCJJTRUSARVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-6(4-9(18)19)14-8(17)5-16-3-2-7(15-16)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 279.22 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43172661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).