N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide

C10H13BrF3N3O2 — CID 126834941

IUPACN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)Nc1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C10H13BrF3N3O2/c1-9(2,19-3)8(18)15-7-6(11)4-17(16-7)5-10(12,13)14/h4H,5H2,1-3H3,(H,15,16,18)
InChIKeyVPFXPQLAMOTFFX-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.57
Rot. Bonds4

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

N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 126834941) 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-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide
PubChem CID126834941
Molecular FormulaC10H13BrF3N3O2
Molecular Weight344.13 g/mol
Exact Mass343.01
IUPAC NameN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)Nc1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C10H13BrF3N3O2/c1-9(2,19-3)8(18)15-7-6(11)4-17(16-7)5-10(12,13)14/h4H,5H2,1-3H3,(H,15,16,18)
InChIKeyVPFXPQLAMOTFFX-UHFFFAOYSA-N
XLogP2.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-methoxy-2-methylpropanamide?
The IUPAC name of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide (CID 126834941) is N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)Nc1nn(CC(F)(F)F)cc1Br.
What is the InChIKey of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide?
The InChIKey is VPFXPQLAMOTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O2/c1-9(2,19-3)8(18)15-7-6(11)4-17(16-7)5-10(12,13)14/h4H,5H2,1-3H3,(H,15,16,18).
What are the key properties of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide?
N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 344.13 g/mol, XLogP of 2.57, 4 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-methoxy-2-methylpropanamide is sourced from PubChem (CID 126834941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).