2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide

C17H12BrClFN3O — CID 78835917

IUPAC2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
SMILESCc1cc(NC(=O)c2cc(F)ccc2Br)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H12BrClFN3O/c1-10-8-16(23(22-10)13-5-2-11(19)3-6-13)21-17(24)14-9-12(20)4-7-15(14)18/h2-9H,1H3,(H,21,24)
InChIKeyMQSXEPCKXHQHIN-UHFFFAOYSA-N
MW408.66 g/mol
LogP4.99
Rot. Bonds3

About 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide

2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide (PubChem CID 78835917) has the molecular formula C17H12BrClFN3O and a molecular weight of 408.66 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
PubChem CID78835917
Molecular FormulaC17H12BrClFN3O
Molecular Weight408.66 g/mol
Exact Mass406.98
IUPAC Name2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
SMILESCc1cc(NC(=O)c2cc(F)ccc2Br)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H12BrClFN3O/c1-10-8-16(23(22-10)13-5-2-11(19)3-6-13)21-17(24)14-9-12(20)4-7-15(14)18/h2-9H,1H3,(H,21,24)
InChIKeyMQSXEPCKXHQHIN-UHFFFAOYSA-N
XLogP4.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide (CID 78835917) is 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide is Cc1cc(NC(=O)c2cc(F)ccc2Br)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide?
The InChIKey is MQSXEPCKXHQHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3O/c1-10-8-16(23(22-10)13-5-2-11(19)3-6-13)21-17(24)14-9-12(20)4-7-15(14)18/h2-9H,1H3,(H,21,24).
What are the key properties of 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide?
2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide has a molecular weight of 408.66 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide is sourced from PubChem (CID 78835917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).