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

C18H15BrFN3O — CID 25482982

IUPACN-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2F)n(Cc2ccccc2)n1
InChIInChI=1S/C18H15BrFN3O/c1-12-9-17(23(22-12)11-13-5-3-2-4-6-13)21-18(24)15-8-7-14(19)10-16(15)20/h2-10H,11H2,1H3,(H,21,24)
InChIKeyRMADPKRUGQYCJD-UHFFFAOYSA-N
MW388.24 g/mol
LogP4.39
Rot. Bonds4

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

N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide (PubChem CID 25482982) has the molecular formula C18H15BrFN3O and a molecular weight of 388.24 g/mol. Its IUPAC name is N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide
PubChem CID25482982
Molecular FormulaC18H15BrFN3O
Molecular Weight388.24 g/mol
Exact Mass387.04
IUPAC NameN-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2F)n(Cc2ccccc2)n1
InChIInChI=1S/C18H15BrFN3O/c1-12-9-17(23(22-12)11-13-5-3-2-4-6-13)21-18(24)15-8-7-14(19)10-16(15)20/h2-10H,11H2,1H3,(H,21,24)
InChIKeyRMADPKRUGQYCJD-UHFFFAOYSA-N
XLogP4.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide?
The IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide (CID 25482982) is N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide.
What is the SMILES notation for N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide?
The canonical SMILES for N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide is Cc1cc(NC(=O)c2ccc(Br)cc2F)n(Cc2ccccc2)n1.
What is the InChIKey of N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide?
The InChIKey is RMADPKRUGQYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O/c1-12-9-17(23(22-12)11-13-5-3-2-4-6-13)21-18(24)15-8-7-14(19)10-16(15)20/h2-10H,11H2,1H3,(H,21,24).
What are the key properties of N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide?
N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide has a molecular weight of 388.24 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide is sourced from PubChem (CID 25482982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).