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

C13H20BrN3O — CID 844722

IUPAC4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NC1CCCCCCC1
InChIInChI=1S/C13H20BrN3O/c1-17-12(11(14)9-15-17)13(18)16-10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,16,18)
InChIKeyNQMHQXOMABYIMU-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.03
Rot. Bonds2

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

4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide (PubChem CID 844722) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide
PubChem CID844722
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NC1CCCCCCC1
InChIInChI=1S/C13H20BrN3O/c1-17-12(11(14)9-15-17)13(18)16-10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,16,18)
InChIKeyNQMHQXOMABYIMU-UHFFFAOYSA-N
XLogP3.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.03
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-ethyl-1H-pyrazole-5-carboxamide
CID 831883
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-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide (CID 844722) is 4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)NC1CCCCCCC1.
What is the InChIKey of 4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide?
The InChIKey is NQMHQXOMABYIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-17-12(11(14)9-15-17)13(18)16-10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide?
4-bromo-N-cyclooctyl-1-methylpyrazole-5-carboxamide has a molecular weight of 314.23 g/mol, XLogP of 3.03, 2 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-methylpyrazole-5-carboxamide is sourced from PubChem (CID 844722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).