4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide

C12H9BrF3N3O — CID 81448839

IUPAC4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide
SMILESCn1cc(NC(=O)c2ccc(Br)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H9BrF3N3O/c1-19-6-8(5-17-19)18-11(20)7-2-3-10(13)9(4-7)12(14,15)16/h2-6H,1H3,(H,18,20)
InChIKeyLSDHWEOSXKJBHL-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.45
Rot. Bonds2

About 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide

4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide (PubChem CID 81448839) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide
PubChem CID81448839
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC Name4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide
SMILESCn1cc(NC(=O)c2ccc(Br)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H9BrF3N3O/c1-19-6-8(5-17-19)18-11(20)7-2-3-10(13)9(4-7)12(14,15)16/h2-6H,1H3,(H,18,20)
InChIKeyLSDHWEOSXKJBHL-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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Related Compounds

4-bromo-N-pyridin-4-yl-3-(trifluoromethyl)benzamide
CID 81449888
4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
CID 60749610
3-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)benzamide
CID 99700724
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
2-bromo-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
CID 32605512
3-chloro-4-iodo-N-(1-methylpyrazol-4-yl)benzamide
CID 103734986
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596
4-(4-bromopyrazol-1-yl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32609396
6-methyl-N-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 43074255
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
4-bromo-3,5-dimethoxy-N-(1-methylpyrazol-4-yl)benzamide
CID 32606056
6-[(1-methylpyrazol-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43429931

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide (CID 81448839) is 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide is Cn1cc(NC(=O)c2ccc(Br)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is LSDHWEOSXKJBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c1-19-6-8(5-17-19)18-11(20)7-2-3-10(13)9(4-7)12(14,15)16/h2-6H,1H3,(H,18,20).
What are the key properties of 4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide?
4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide 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-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 81448839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).