3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one

C12H18BrN3O — CID 114451689

IUPAC3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one
SMILESCCn1nc(C)c(Br)c1CC1CNCCC1=O
InChIInChI=1S/C12H18BrN3O/c1-3-16-10(12(13)8(2)15-16)6-9-7-14-5-4-11(9)17/h9,14H,3-7H2,1-2H3
InChIKeyWHFBDXNRDAQFQP-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.70
Rot. Bonds3

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

3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one (PubChem CID 114451689) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one
PubChem CID114451689
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one
SMILESCCn1nc(C)c(Br)c1CC1CNCCC1=O
InChIInChI=1S/C12H18BrN3O/c1-3-16-10(12(13)8(2)15-16)6-9-7-14-5-4-11(9)17/h9,14H,3-7H2,1-2H3
InChIKeyWHFBDXNRDAQFQP-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one?
The IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one (CID 114451689) is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one is CCn1nc(C)c(Br)c1CC1CNCCC1=O.
What is the InChIKey of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one?
The InChIKey is WHFBDXNRDAQFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-16-10(12(13)8(2)15-16)6-9-7-14-5-4-11(9)17/h9,14H,3-7H2,1-2H3.
What are the key properties of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one?
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one has a molecular weight of 300.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one is sourced from PubChem (CID 114451689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).