2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C11H16F3N3O2 — CID 55143178

IUPAC2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCCNC(CCn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H16F3N3O2/c1-2-5-15-8(10(18)19)3-6-17-7-4-9(16-17)11(12,13)14/h4,7-8,15H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyRLPUSYORYYMULH-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.74
Rot. Bonds7

About 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 55143178) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID55143178
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCCNC(CCn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H16F3N3O2/c1-2-5-15-8(10(18)19)3-6-17-7-4-9(16-17)11(12,13)14/h4,7-8,15H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyRLPUSYORYYMULH-UHFFFAOYSA-N
XLogP1.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 55143178) is 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCCNC(CCn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is RLPUSYORYYMULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-2-5-15-8(10(18)19)3-6-17-7-4-9(16-17)11(12,13)14/h4,7-8,15H,2-3,5-6H2,1H3,(H,18,19).
What are the key properties of 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 279.26 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 55143178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).