1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone

C11H11BrN2O — CID 143084177

IUPAC1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone
SMILESCC(=O)n1ncc2c1=CC(Br)=CC(C)C=2
InChIInChI=1S/C11H11BrN2O/c1-7-3-9-6-13-14(8(2)15)11(9)5-10(12)4-7/h3-7H,1-2H3
InChIKeyKAWURGVSKAFQKX-UHFFFAOYSA-N
MW267.13 g/mol
LogP1.03
Rot. Bonds

About 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone

1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone (PubChem CID 143084177) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone
PubChem CID143084177
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone
SMILESCC(=O)n1ncc2c1=CC(Br)=CC(C)C=2
InChIInChI=1S/C11H11BrN2O/c1-7-3-9-6-13-14(8(2)15)11(9)5-10(12)4-7/h3-7H,1-2H3
InChIKeyKAWURGVSKAFQKX-UHFFFAOYSA-N
XLogP1.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone?
The IUPAC name of 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone (CID 143084177) is 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone?
The canonical SMILES for 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone is CC(=O)n1ncc2c1=CC(Br)=CC(C)C=2.
What is the InChIKey of 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone?
The InChIKey is KAWURGVSKAFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-7-3-9-6-13-14(8(2)15)11(9)5-10(12)4-7/h3-7H,1-2H3.
What are the key properties of 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone?
1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone has a molecular weight of 267.13 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-methyl-5H-cyclohepta[c]pyrazol-1-yl)ethanone is sourced from PubChem (CID 143084177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).