N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide

C15H16BrCl2N3O — CID 2818811

IUPACN-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide
SMILESCc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br
InChIInChI=1S/C15H16BrCl2N3O/c1-8-12(16)13(21(20-8)15(2,3)4)19-14(22)10-6-5-9(17)7-11(10)18/h5-7H,1-4H3,(H,19,22)
InChIKeyNTUXVUQBYKOQAD-UHFFFAOYSA-N
MW405.12 g/mol
LogP5.27
Rot. Bonds2

About N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide

N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide (PubChem CID 2818811) has the molecular formula C15H16BrCl2N3O and a molecular weight of 405.12 g/mol. Its IUPAC name is N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide
PubChem CID2818811
Molecular FormulaC15H16BrCl2N3O
Molecular Weight405.12 g/mol
Exact Mass402.99
IUPAC NameN-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide
SMILESCc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br
InChIInChI=1S/C15H16BrCl2N3O/c1-8-12(16)13(21(20-8)15(2,3)4)19-14(22)10-6-5-9(17)7-11(10)18/h5-7H,1-4H3,(H,19,22)
InChIKeyNTUXVUQBYKOQAD-UHFFFAOYSA-N
XLogP5.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.12
LogP ≤ 55.27
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-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide?
The IUPAC name of N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide (CID 2818811) is N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide.
What is the SMILES notation for N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide?
The canonical SMILES for N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide is Cc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br.
What is the InChIKey of N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide?
The InChIKey is NTUXVUQBYKOQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrCl2N3O/c1-8-12(16)13(21(20-8)15(2,3)4)19-14(22)10-6-5-9(17)7-11(10)18/h5-7H,1-4H3,(H,19,22).
What are the key properties of N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide?
N-(4-bromo-1-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide has a molecular weight of 405.12 g/mol, XLogP of 5.27, 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-tert-butyl-3-methylpyrazol-5-yl)-2,4-dichlorobenzamide is sourced from PubChem (CID 2818811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).