4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide

C14H22BrN3O — CID 831883

IUPAC4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)NC1CCCCCCC1
InChIInChI=1S/C14H22BrN3O/c1-2-18-13(12(15)10-16-18)14(19)17-11-8-6-4-3-5-7-9-11/h10-11H,2-9H2,1H3,(H,17,19)
InChIKeyORCZUSJAUMEDKL-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.51
Rot. Bonds3

About 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide

4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide (PubChem CID 831883) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide
PubChem CID831883
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)NC1CCCCCCC1
InChIInChI=1S/C14H22BrN3O/c1-2-18-13(12(15)10-16-18)14(19)17-11-8-6-4-3-5-7-9-11/h10-11H,2-9H2,1H3,(H,17,19)
InChIKeyORCZUSJAUMEDKL-UHFFFAOYSA-N
XLogP3.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-5-carboxamide
CID 750357
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]azepane
CID 903069
4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide
CID 903382
4-bromo-N-cyclooctyl-1-methyl-1H-pyrazole-5-carboxamide
CID 844722
4-bromo-N-cycloheptyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903183
4-bromo-N-cyclopentyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903308
1-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]azepane
CID 1219586
(4-Bromo-2-methylpyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 1219595
N-(2-adamantyl)-4-bromo-1-methyl-3-pyrazolecarboxamide
CID 844286
4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-3-carboxamide
CID 661401
N-(2-adamantyl)-4-bromo-1-methyl-1H-pyrazole-5-carboxamide
CID 844739
N-cyclohexyl-4-iodo-1-methylpyrazole-3-carboxamide
CID 903180

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide (CID 831883) is 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)NC1CCCCCCC1.
What is the InChIKey of 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide?
The InChIKey is ORCZUSJAUMEDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-2-18-13(12(15)10-16-18)14(19)17-11-8-6-4-3-5-7-9-11/h10-11H,2-9H2,1H3,(H,17,19).
What are the key properties of 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide?
4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide has a molecular weight of 328.25 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclooctyl-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 831883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).