2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide

C12H8BrFN4O — CID 112696248

IUPAC2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
SMILESCn1cc(C#N)c(NC(=O)c2cc(F)ccc2Br)n1
InChIInChI=1S/C12H8BrFN4O/c1-18-6-7(5-15)11(17-18)16-12(19)9-4-8(14)2-3-10(9)13/h2-4,6H,1H3,(H,16,17,19)
InChIKeyFIYXNAMNURUTNW-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.45
Rot. Bonds2

About 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide

2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide (PubChem CID 112696248) has the molecular formula C12H8BrFN4O and a molecular weight of 323.13 g/mol. Its IUPAC name is 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
PubChem CID112696248
Molecular FormulaC12H8BrFN4O
Molecular Weight323.13 g/mol
Exact Mass321.99
IUPAC Name2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
SMILESCn1cc(C#N)c(NC(=O)c2cc(F)ccc2Br)n1
InChIInChI=1S/C12H8BrFN4O/c1-18-6-7(5-15)11(17-18)16-12(19)9-4-8(14)2-3-10(9)13/h2-4,6H,1H3,(H,16,17,19)
InChIKeyFIYXNAMNURUTNW-UHFFFAOYSA-N
XLogP2.45
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696256
4-bromo-2-chloro-N-(4-cyano-1-methylpyrazol-3-yl)benzamide
CID 104593077
N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 104593100
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
CID 103857168
5-bromo-N-(4-cyano-1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 104593149
N-(4-cyano-1-methylpyrazol-3-yl)-4-ethylbenzamide
CID 115672371
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
N-(4-cyano-1-methylpyrazol-3-yl)naphthalene-1-carboxamide
CID 104593170
N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide
CID 154739180
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
CID 115672412
5-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-4-methylthiophene-2-carboxamide
CID 112697621
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide (CID 112696248) is 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide is Cn1cc(C#N)c(NC(=O)c2cc(F)ccc2Br)n1.
What is the InChIKey of 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide?
The InChIKey is FIYXNAMNURUTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4O/c1-18-6-7(5-15)11(17-18)16-12(19)9-4-8(14)2-3-10(9)13/h2-4,6H,1H3,(H,16,17,19).
What are the key properties of 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide?
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide has a molecular weight of 323.13 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide is sourced from PubChem (CID 112696248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).