2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H15BrF3N3O2 — CID 79791180

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(C)c(CNC(C)(C(=O)O)C(F)(F)F)c1Br
InChIInChI=1S/C11H15BrF3N3O2/c1-4-6-8(12)7(18(3)17-6)5-16-10(2,9(19)20)11(13,14)15/h16H,4-5H2,1-3H3,(H,19,20)
InChIKeyIQZZEHVGTREGIL-UHFFFAOYSA-N
MW358.16 g/mol
LogP2.24
Rot. Bonds5

About 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791180) has the molecular formula C11H15BrF3N3O2 and a molecular weight of 358.16 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791180
Molecular FormulaC11H15BrF3N3O2
Molecular Weight358.16 g/mol
Exact Mass357.03
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(C)c(CNC(C)(C(=O)O)C(F)(F)F)c1Br
InChIInChI=1S/C11H15BrF3N3O2/c1-4-6-8(12)7(18(3)17-6)5-16-10(2,9(19)20)11(13,14)15/h16H,4-5H2,1-3H3,(H,19,20)
InChIKeyIQZZEHVGTREGIL-UHFFFAOYSA-N
XLogP2.24
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791180) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1nn(C)c(CNC(C)(C(=O)O)C(F)(F)F)c1Br.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is IQZZEHVGTREGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3O2/c1-4-6-8(12)7(18(3)17-6)5-16-10(2,9(19)20)11(13,14)15/h16H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 358.16 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).