3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one

C14H19BrN2O — CID 107382873

IUPAC3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one
SMILESCCc1nn(C)c(CC2=CC(=O)CCCC2)c1Br
InChIInChI=1S/C14H19BrN2O/c1-3-12-14(15)13(17(2)16-12)9-10-6-4-5-7-11(18)8-10/h8H,3-7,9H2,1-2H3
InChIKeyBRUWDRBZDBFRRO-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.36
Rot. Bonds3

About 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one

3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one (PubChem CID 107382873) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one
PubChem CID107382873
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one
SMILESCCc1nn(C)c(CC2=CC(=O)CCCC2)c1Br
InChIInChI=1S/C14H19BrN2O/c1-3-12-14(15)13(17(2)16-12)9-10-6-4-5-7-11(18)8-10/h8H,3-7,9H2,1-2H3
InChIKeyBRUWDRBZDBFRRO-UHFFFAOYSA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one (CID 107382873) is 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one is CCc1nn(C)c(CC2=CC(=O)CCCC2)c1Br.
What is the InChIKey of 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one?
The InChIKey is BRUWDRBZDBFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-3-12-14(15)13(17(2)16-12)9-10-6-4-5-7-11(18)8-10/h8H,3-7,9H2,1-2H3.
What are the key properties of 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one?
3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one has a molecular weight of 311.22 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).