2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H15BrF3N3O2 — CID 79258525

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1nc(C)c(Br)c1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H15BrF3N3O2/c1-3-18-8(10(12)7(2)16-18)4-17(5-9(19)20)6-11(13,14)15/h3-6H2,1-2H3,(H,19,20)
InChIKeyCAGBLQIXOVTMKC-UHFFFAOYSA-N
MW358.16 g/mol
LogP2.42
Rot. Bonds6

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258525) has the molecular formula C11H15BrF3N3O2 and a molecular weight of 358.16 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258525
Molecular FormulaC11H15BrF3N3O2
Molecular Weight358.16 g/mol
Exact Mass357.03
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1nc(C)c(Br)c1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H15BrF3N3O2/c1-3-18-8(10(12)7(2)16-18)4-17(5-9(19)20)6-11(13,14)15/h3-6H2,1-2H3,(H,19,20)
InChIKeyCAGBLQIXOVTMKC-UHFFFAOYSA-N
XLogP2.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258525) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCn1nc(C)c(Br)c1CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CAGBLQIXOVTMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3O2/c1-3-18-8(10(12)7(2)16-18)4-17(5-9(19)20)6-11(13,14)15/h3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 358.16 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).