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

C13H20BrN3O — CID 114500385

IUPAC1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
SMILESCCc1nn(C)c(CN2CCC(=O)C(C)C2)c1Br
InChIInChI=1S/C13H20BrN3O/c1-4-10-13(14)11(16(3)15-10)8-17-6-5-12(18)9(2)7-17/h9H,4-8H2,1-3H3
InChIKeyMIABKHVASSHFJY-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.16
Rot. Bonds3

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

1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one (PubChem CID 114500385) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
PubChem CID114500385
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
SMILESCCc1nn(C)c(CN2CCC(=O)C(C)C2)c1Br
InChIInChI=1S/C13H20BrN3O/c1-4-10-13(14)11(16(3)15-10)8-17-6-5-12(18)9(2)7-17/h9H,4-8H2,1-3H3
InChIKeyMIABKHVASSHFJY-UHFFFAOYSA-N
XLogP2.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104930942
methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate
CID 115537320
3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one
CID 114500242
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885984
4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 82690876
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943682
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161541
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one
CID 83195427
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79927442
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine
CID 81209910
1-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3-methylpiperidin-4-one
CID 106373083

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one?
The IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one (CID 114500385) is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one.
What is the SMILES notation for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one?
The canonical SMILES for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one is CCc1nn(C)c(CN2CCC(=O)C(C)C2)c1Br.
What is the InChIKey of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one?
The InChIKey is MIABKHVASSHFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-10-13(14)11(16(3)15-10)8-17-6-5-12(18)9(2)7-17/h9H,4-8H2,1-3H3.
What are the key properties of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one?
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one has a molecular weight of 314.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 114500385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).