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

C12H18ClN3O — CID 114451690

IUPAC3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one
SMILESCCc1nn(C)c(CC2CNCCC2=O)c1Cl
InChIInChI=1S/C12H18ClN3O/c1-3-9-12(13)10(16(2)15-9)6-8-7-14-5-4-11(8)17/h8,14H,3-7H2,1-2H3
InChIKeyVHZDBVWJLPIQJJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.36
Rot. Bonds3

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

3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one (PubChem CID 114451690) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one
PubChem CID114451690
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one
SMILESCCc1nn(C)c(CC2CNCCC2=O)c1Cl
InChIInChI=1S/C12H18ClN3O/c1-3-9-12(13)10(16(2)15-9)6-8-7-14-5-4-11(8)17/h8,14H,3-7H2,1-2H3
InChIKeyVHZDBVWJLPIQJJ-UHFFFAOYSA-N
XLogP1.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451628
1-(azetidin-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116583884
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451689
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one
CID 116562409
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611307
5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
CID 112574806
1-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]azetidin-3-yl]piperazine
CID 66197341
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
1-[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclopentyl]-N-methylmethanamine
CID 81032643
5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243788
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 106672188
[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66026319

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one?
The IUPAC name of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one (CID 114451690) is 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one is CCc1nn(C)c(CC2CNCCC2=O)c1Cl.
What is the InChIKey of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one?
The InChIKey is VHZDBVWJLPIQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-9-12(13)10(16(2)15-9)6-8-7-14-5-4-11(8)17/h8,14H,3-7H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one?
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one has a molecular weight of 255.75 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one is sourced from PubChem (CID 114451690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).