4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide

C11H9BrClN3O — CID 2163570

IUPAC4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H9BrClN3O/c1-16-10(7(12)6-14-16)11(17)15-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,15,17)
InChIKeyKOQNBSTVHSILON-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.09
Rot. Bonds2

About 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide

4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 2163570) has the molecular formula C11H9BrClN3O and a molecular weight of 314.57 g/mol. Its IUPAC name is 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID2163570
Molecular FormulaC11H9BrClN3O
Molecular Weight314.57 g/mol
Exact Mass312.96
IUPAC Name4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H9BrClN3O/c1-16-10(7(12)6-14-16)11(17)15-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,15,17)
InChIKeyKOQNBSTVHSILON-UHFFFAOYSA-N
XLogP3.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide (CID 2163570) is 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is KOQNBSTVHSILON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O/c1-16-10(7(12)6-14-16)11(17)15-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,15,17).
What are the key properties of 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide?
4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 314.57 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chlorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 2163570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).