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

C12H17BrF3N3O2 — CID 79789390

IUPAC2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(CC)c(CNC(C)(C(=O)O)C(F)(F)F)c1Br
InChIInChI=1S/C12H17BrF3N3O2/c1-4-7-9(13)8(19(5-2)18-7)6-17-11(3,10(20)21)12(14,15)16/h17H,4-6H2,1-3H3,(H,20,21)
InChIKeyLQIALMVGZZDEKB-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.72
Rot. Bonds6

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

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789390) has the molecular formula C12H17BrF3N3O2 and a molecular weight of 372.19 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789390
Molecular FormulaC12H17BrF3N3O2
Molecular Weight372.19 g/mol
Exact Mass371.05
IUPAC Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(CC)c(CNC(C)(C(=O)O)C(F)(F)F)c1Br
InChIInChI=1S/C12H17BrF3N3O2/c1-4-7-9(13)8(19(5-2)18-7)6-17-11(3,10(20)21)12(14,15)16/h17H,4-6H2,1-3H3,(H,20,21)
InChIKeyLQIALMVGZZDEKB-UHFFFAOYSA-N
XLogP2.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789390) is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1nn(CC)c(CNC(C)(C(=O)O)C(F)(F)F)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is LQIALMVGZZDEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O2/c1-4-7-9(13)8(19(5-2)18-7)6-17-11(3,10(20)21)12(14,15)16/h17H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 372.19 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).