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

C10H13BrF3N3O2 — CID 79258101

IUPAC2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nn(C)c(CN(CC(=O)O)CC(F)(F)F)c1Br
InChIInChI=1S/C10H13BrF3N3O2/c1-6-9(11)7(16(2)15-6)3-17(4-8(18)19)5-10(12,13)14/h3-5H2,1-2H3,(H,18,19)
InChIKeyUTTAROCJZDNCSH-UHFFFAOYSA-N
MW344.13 g/mol
LogP1.94
Rot. Bonds5

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

2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258101) has the molecular formula C10H13BrF3N3O2 and a molecular weight of 344.13 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258101
Molecular FormulaC10H13BrF3N3O2
Molecular Weight344.13 g/mol
Exact Mass343.01
IUPAC Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nn(C)c(CN(CC(=O)O)CC(F)(F)F)c1Br
InChIInChI=1S/C10H13BrF3N3O2/c1-6-9(11)7(16(2)15-6)3-17(4-8(18)19)5-10(12,13)14/h3-5H2,1-2H3,(H,18,19)
InChIKeyUTTAROCJZDNCSH-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258101) is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1nn(C)c(CN(CC(=O)O)CC(F)(F)F)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is UTTAROCJZDNCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O2/c1-6-9(11)7(16(2)15-6)3-17(4-8(18)19)5-10(12,13)14/h3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 344.13 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).