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

C12H14F3N3O3 — CID 81368723

IUPAC3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)Cn1ccc(C(F)(F)F)n1)C1CC1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)9-3-4-18(17-9)6-10(19)16-8(5-11(20)21)7-1-2-7/h3-4,7-8H,1-2,5-6H2,(H,16,19)(H,20,21)
InChIKeyNISBWCSFEZRLCM-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.27
Rot. Bonds6

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

3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 81368723) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
PubChem CID81368723
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)Cn1ccc(C(F)(F)F)n1)C1CC1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)9-3-4-18(17-9)6-10(19)16-8(5-11(20)21)7-1-2-7/h3-4,7-8H,1-2,5-6H2,(H,16,19)(H,20,21)
InChIKeyNISBWCSFEZRLCM-UHFFFAOYSA-N
XLogP1.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
CID 43357075
(2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
CID 104965008
2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 64813881
N-(4-hydroxy-3-methylbutan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 115735038
N-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 81341056
1-cyclopropyl-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 63912882
1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 65453412
N-(1-hydroxy-4-methylpentan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 61245896
N-(2-methylpropyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530800
3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid
CID 65220362
4-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
CID 82009604
N-(1-naphthalen-2-ylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 51149094

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (CID 81368723) is 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)Cn1ccc(C(F)(F)F)n1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is NISBWCSFEZRLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)9-3-4-18(17-9)6-10(19)16-8(5-11(20)21)7-1-2-7/h3-4,7-8H,1-2,5-6H2,(H,16,19)(H,20,21).
What are the key properties of 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 305.26 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 81368723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).