3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one

C12H18ClN3O — CID 104679197

IUPAC3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one
SMILESCCn1nc(C)c(Cl)c1CC1CCCNC1=O
InChIInChI=1S/C12H18ClN3O/c1-3-16-10(11(13)8(2)15-16)7-9-5-4-6-14-12(9)17/h9H,3-7H2,1-2H3,(H,14,17)
InChIKeyFAXIMCLPLOSZIQ-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.93
Rot. Bonds3

About 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one

3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one (PubChem CID 104679197) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one
PubChem CID104679197
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one
SMILESCCn1nc(C)c(Cl)c1CC1CCCNC1=O
InChIInChI=1S/C12H18ClN3O/c1-3-16-10(11(13)8(2)15-16)7-9-5-4-6-14-12(9)17/h9H,3-7H2,1-2H3,(H,14,17)
InChIKeyFAXIMCLPLOSZIQ-UHFFFAOYSA-N
XLogP1.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-{3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}cyclopentanecarboxamide
CID 2970594
N-{3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-3,5-dimethyl-1-adamantanecarboxamide
CID 3461116
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 4770121
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide
CID 19323958
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclohexanecarboxamide
CID 19324209
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19324210
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
CID 19325664
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclohexanecarboxamide
CID 19326174
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide
CID 19554385
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylpropyl)propanamide
CID 19555948
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylpropanamide
CID 19555984
N-butyl-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19556139

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one?
The IUPAC name of 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one (CID 104679197) is 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one.
What is the SMILES notation for 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one?
The canonical SMILES for 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one is CCn1nc(C)c(Cl)c1CC1CCCNC1=O.
What is the InChIKey of 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one?
The InChIKey is FAXIMCLPLOSZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-16-10(11(13)8(2)15-16)7-9-5-4-6-14-12(9)17/h9H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one?
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one has a molecular weight of 255.75 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one is sourced from PubChem (CID 104679197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).