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

C12H8BrFN4O — CID 112696256

IUPAC3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
SMILESCn1cc(C#N)c(NC(=O)c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C12H8BrFN4O/c1-18-6-8(5-15)11(17-18)16-12(19)7-2-9(13)4-10(14)3-7/h2-4,6H,1H3,(H,16,17,19)
InChIKeyBVIREHBCKIDWRH-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.45
Rot. Bonds2

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

3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide (PubChem CID 112696256) has the molecular formula C12H8BrFN4O and a molecular weight of 323.13 g/mol. Its IUPAC name is 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
PubChem CID112696256
Molecular FormulaC12H8BrFN4O
Molecular Weight323.13 g/mol
Exact Mass321.99
IUPAC Name3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
SMILESCn1cc(C#N)c(NC(=O)c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C12H8BrFN4O/c1-18-6-8(5-15)11(17-18)16-12(19)7-2-9(13)4-10(14)3-7/h2-4,6H,1H3,(H,16,17,19)
InChIKeyBVIREHBCKIDWRH-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

2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696248
5-bromo-N-(4-cyano-1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 104593149
4-bromo-2-chloro-N-(4-cyano-1-methylpyrazol-3-yl)benzamide
CID 104593077
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
N-(4-cyano-1-methylpyrazol-3-yl)-4-ethylbenzamide
CID 115672371
N-(4-cyano-1-methylpyrazol-3-yl)-5-methylpyridine-3-carboxamide
CID 104593096
5-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-4-methylthiophene-2-carboxamide
CID 112697621
N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 104593100
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
CID 103857168
3,5-difluoro-N-(1-methyl-4-sulfamoylpyrazol-3-yl)benzamide
CID 61131914
3-bromo-N-(5-chloro-2-cyanophenyl)-5-fluorobenzamide
CID 64919189

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide (CID 112696256) is 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide is Cn1cc(C#N)c(NC(=O)c2cc(F)cc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide?
The InChIKey is BVIREHBCKIDWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4O/c1-18-6-8(5-15)11(17-18)16-12(19)7-2-9(13)4-10(14)3-7/h2-4,6H,1H3,(H,16,17,19).
What are the key properties of 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide?
3-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 3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide is sourced from PubChem (CID 112696256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).