4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide

C12H9BrF3N3O — CID 790519

IUPAC4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9BrF3N3O/c1-19-10(9(13)6-17-19)11(20)18-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3,(H,18,20)
InChIKeyOOJOMKIJUBIJPI-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.45
Rot. Bonds2

About 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide

4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (PubChem CID 790519) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
PubChem CID790519
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC Name4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9BrF3N3O/c1-19-10(9(13)6-17-19)11(20)18-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3,(H,18,20)
InChIKeyOOJOMKIJUBIJPI-UHFFFAOYSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (CID 790519) is 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is OOJOMKIJUBIJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c1-19-10(9(13)6-17-19)11(20)18-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3,(H,18,20).
What are the key properties of 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 348.12 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 790519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).