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

C12H16F3N3O3 — CID 43356415

IUPAC3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H16F3N3O3/c1-3-7(2)10(11(20)21)16-9(19)6-18-5-4-8(17-18)12(13,14)15/h4-5,7,10H,3,6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyZZBMULUSBVZXSK-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.52
Rot. Bonds6

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

3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid (PubChem CID 43356415) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
PubChem CID43356415
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H16F3N3O3/c1-3-7(2)10(11(20)21)16-9(19)6-18-5-4-8(17-18)12(13,14)15/h4-5,7,10H,3,6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyZZBMULUSBVZXSK-UHFFFAOYSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid (CID 43356415) is 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid?
The InChIKey is ZZBMULUSBVZXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-3-7(2)10(11(20)21)16-9(19)6-18-5-4-8(17-18)12(13,14)15/h4-5,7,10H,3,6H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid?
3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 43356415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).