1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide

C13H14BrN3O — CID 165489148

IUPAC1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(C)n(-c2ccccc2Br)n1
InChIInChI=1S/C13H14BrN3O/c1-3-15-13(18)11-8-9(2)17(16-11)12-7-5-4-6-10(12)14/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyCPVNJLASCTVIRG-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.69
Rot. Bonds3

About 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide

1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 165489148) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID165489148
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(C)n(-c2ccccc2Br)n1
InChIInChI=1S/C13H14BrN3O/c1-3-15-13(18)11-8-9(2)17(16-11)12-7-5-4-6-10(12)14/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyCPVNJLASCTVIRG-UHFFFAOYSA-N
XLogP2.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide (CID 165489148) is 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide is CCNC(=O)c1cc(C)n(-c2ccccc2Br)n1.
What is the InChIKey of 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is CPVNJLASCTVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-3-15-13(18)11-8-9(2)17(16-11)12-7-5-4-6-10(12)14/h4-8H,3H2,1-2H3,(H,15,18).
What are the key properties of 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide?
1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 165489148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).