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

C13H14BrN3O2 — CID 903277

IUPAC4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C13H14BrN3O2/c1-3-19-11-7-5-4-6-10(11)16-13(18)12-9(14)8-15-17(12)2/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyGSQSVLMVXISTGV-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.83
Rot. Bonds4

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

4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 903277) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID903277
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C13H14BrN3O2/c1-3-19-11-7-5-4-6-10(11)16-13(18)12-9(14)8-15-17(12)2/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyGSQSVLMVXISTGV-UHFFFAOYSA-N
XLogP2.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 903277) is 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide is CCOc1ccccc1NC(=O)c1c(Br)cnn1C.
What is the InChIKey of 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is GSQSVLMVXISTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-3-19-11-7-5-4-6-10(11)16-13(18)12-9(14)8-15-17(12)2/h4-8H,3H2,1-2H3,(H,16,18).
What are the key properties of 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide?
4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 324.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-ethoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 903277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).