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

C11H8BrClFN3O — CID 2808964

IUPACN-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide
SMILESCn1ncc(Br)c1NC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H8BrClFN3O/c1-17-10(8(12)5-15-17)16-11(18)7-3-2-6(14)4-9(7)13/h2-5H,1H3,(H,16,18)
InChIKeyOWTSMCPHYIFWMU-UHFFFAOYSA-N
MW332.56 g/mol
LogP3.23
Rot. Bonds2

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

N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide (PubChem CID 2808964) has the molecular formula C11H8BrClFN3O and a molecular weight of 332.56 g/mol. Its IUPAC name is N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide
PubChem CID2808964
Molecular FormulaC11H8BrClFN3O
Molecular Weight332.56 g/mol
Exact Mass330.95
IUPAC NameN-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide
SMILESCn1ncc(Br)c1NC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H8BrClFN3O/c1-17-10(8(12)5-15-17)16-11(18)7-3-2-6(14)4-9(7)13/h2-5H,1H3,(H,16,18)
InChIKeyOWTSMCPHYIFWMU-UHFFFAOYSA-N
XLogP3.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide?
The IUPAC name of N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide (CID 2808964) is N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide.
What is the SMILES notation for N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide?
The canonical SMILES for N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide is Cn1ncc(Br)c1NC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide?
The InChIKey is OWTSMCPHYIFWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN3O/c1-17-10(8(12)5-15-17)16-11(18)7-3-2-6(14)4-9(7)13/h2-5H,1H3,(H,16,18).
What are the key properties of N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide?
N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide has a molecular weight of 332.56 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 2808964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).