N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide

C12H12BrN3O — CID 832004

IUPACN-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1
InChIInChI=1S/C12H12BrN3O/c1-8-3-4-10(9(13)7-8)14-12(17)11-5-6-16(2)15-11/h3-7H,1-2H3,(H,14,17)
InChIKeyVIDFDVRAHGVDSJ-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.74
Rot. Bonds2

About N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide

N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide (PubChem CID 832004) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide
PubChem CID832004
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC NameN-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1
InChIInChI=1S/C12H12BrN3O/c1-8-3-4-10(9(13)7-8)14-12(17)11-5-6-16(2)15-11/h3-7H,1-2H3,(H,14,17)
InChIKeyVIDFDVRAHGVDSJ-UHFFFAOYSA-N
XLogP2.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide (CID 832004) is N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is VIDFDVRAHGVDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-8-3-4-10(9(13)7-8)14-12(17)11-5-6-16(2)15-11/h3-7H,1-2H3,(H,14,17).
What are the key properties of N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide?
N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 294.15 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 832004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).