4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C7H7BrF3N3O3 — CID 68919574

IUPAC4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(Br)c(C(N)=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H6BrN3O.C2HF3O2/c1-9-2-3(6)4(8-9)5(7)10;3-2(4,5)1(6)7/h2H,1H3,(H2,7,10);(H,6,7)
InChIKeyLHPUSRMSCIMNQB-UHFFFAOYSA-N
MW318.05 g/mol
LogP0.91
Rot. Bonds1

About 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68919574) has the molecular formula C7H7BrF3N3O3 and a molecular weight of 318.05 g/mol. Its IUPAC name is 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68919574
Molecular FormulaC7H7BrF3N3O3
Molecular Weight318.05 g/mol
Exact Mass316.96
IUPAC Name4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(Br)c(C(N)=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H6BrN3O.C2HF3O2/c1-9-2-3(6)4(8-9)5(7)10;3-2(4,5)1(6)7/h2H,1H3,(H2,7,10);(H,6,7)
InChIKeyLHPUSRMSCIMNQB-UHFFFAOYSA-N
XLogP0.91
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.05
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68919574) is 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(Br)c(C(N)=O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LHPUSRMSCIMNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O.C2HF3O2/c1-9-2-3(6)4(8-9)5(7)10;3-2(4,5)1(6)7/h2H,1H3,(H2,7,10);(H,6,7).
What are the key properties of 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 318.05 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68919574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).