N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide

C10H13BrF3N3O2 — CID 126819001

IUPACN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)Nc1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C10H13BrF3N3O2/c1-6(2)19-4-8(18)15-9-7(11)3-17(16-9)5-10(12,13)14/h3,6H,4-5H2,1-2H3,(H,15,16,18)
InChIKeyWJEAYMRNRSKLHE-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.57
Rot. Bonds5

About N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide

N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide (PubChem CID 126819001) has the molecular formula C10H13BrF3N3O2 and a molecular weight of 344.13 g/mol. Its IUPAC name is N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide
PubChem CID126819001
Molecular FormulaC10H13BrF3N3O2
Molecular Weight344.13 g/mol
Exact Mass343.01
IUPAC NameN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)Nc1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C10H13BrF3N3O2/c1-6(2)19-4-8(18)15-9-7(11)3-17(16-9)5-10(12,13)14/h3,6H,4-5H2,1-2H3,(H,15,16,18)
InChIKeyWJEAYMRNRSKLHE-UHFFFAOYSA-N
XLogP2.57
TPSA56.15 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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide?
The IUPAC name of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide (CID 126819001) is N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide?
The canonical SMILES for N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide is CC(C)OCC(=O)Nc1nn(CC(F)(F)F)cc1Br.
What is the InChIKey of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide?
The InChIKey is WJEAYMRNRSKLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O2/c1-6(2)19-4-8(18)15-9-7(11)3-17(16-9)5-10(12,13)14/h3,6H,4-5H2,1-2H3,(H,15,16,18).
What are the key properties of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide?
N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide has a molecular weight of 344.13 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 126819001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).