1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one

C14H22BrN3O2 — CID 114668909

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one
SMILESCOCCn1ncc(Br)c1C(=O)CCC1CCCCN1
InChIInChI=1S/C14H22BrN3O2/c1-20-9-8-18-14(12(15)10-17-18)13(19)6-5-11-4-2-3-7-16-11/h10-11,16H,2-9H2,1H3
InChIKeyNEHCVFYEUBJIHQ-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.40
Rot. Bonds7

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one (PubChem CID 114668909) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one
PubChem CID114668909
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one
SMILESCOCCn1ncc(Br)c1C(=O)CCC1CCCCN1
InChIInChI=1S/C14H22BrN3O2/c1-20-9-8-18-14(12(15)10-17-18)13(19)6-5-11-4-2-3-7-16-11/h10-11,16H,2-9H2,1H3
InChIKeyNEHCVFYEUBJIHQ-UHFFFAOYSA-N
XLogP2.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
CID 115805876
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone
CID 114668999
4-bromo-2-(2-methoxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794546
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-piperidin-2-ylmethanone
CID 114668048
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455751
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-methoxyethanone
CID 114642587
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one
CID 115803375
1-(1-methylpyrazol-4-yl)-4-piperidin-2-ylbutan-2-one
CID 116563728
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 114640744

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one (CID 114668909) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one is COCCn1ncc(Br)c1C(=O)CCC1CCCCN1.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one?
The InChIKey is NEHCVFYEUBJIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-20-9-8-18-14(12(15)10-17-18)13(19)6-5-11-4-2-3-7-16-11/h10-11,16H,2-9H2,1H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one has a molecular weight of 344.25 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one is sourced from PubChem (CID 114668909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).