5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide

C8H12BrN3O — CID 130634758

IUPAC5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide
SMILESCCN(C)C(=O)c1cnn(C)c1Br
InChIInChI=1S/C8H12BrN3O/c1-4-11(2)8(13)6-5-10-12(3)7(6)9/h5H,4H2,1-3H3
InChIKeyPZSQNGSUGHETQU-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.27
Rot. Bonds2

About 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide

5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide (PubChem CID 130634758) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide
PubChem CID130634758
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide
SMILESCCN(C)C(=O)c1cnn(C)c1Br
InChIInChI=1S/C8H12BrN3O/c1-4-11(2)8(13)6-5-10-12(3)7(6)9/h5H,4H2,1-3H3
InChIKeyPZSQNGSUGHETQU-UHFFFAOYSA-N
XLogP1.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide?
The IUPAC name of 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide (CID 130634758) is 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide is CCN(C)C(=O)c1cnn(C)c1Br.
What is the InChIKey of 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide?
The InChIKey is PZSQNGSUGHETQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-4-11(2)8(13)6-5-10-12(3)7(6)9/h5H,4H2,1-3H3.
What are the key properties of 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide?
5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide has a molecular weight of 246.11 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 130634758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).