1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one

C15H24ClN3O — CID 116562409

IUPAC1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)CCC2CCCNC2)c1Cl
InChIInChI=1S/C15H24ClN3O/c1-3-13-15(16)14(19(2)18-13)9-12(20)7-6-11-5-4-8-17-10-11/h11,17H,3-10H2,1-2H3
InChIKeyPVMRXIFFPBMKIP-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.53
Rot. Bonds6

About 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one (PubChem CID 116562409) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one
PubChem CID116562409
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)CCC2CCCNC2)c1Cl
InChIInChI=1S/C15H24ClN3O/c1-3-13-15(16)14(19(2)18-13)9-12(20)7-6-11-5-4-8-17-10-11/h11,17H,3-10H2,1-2H3
InChIKeyPVMRXIFFPBMKIP-UHFFFAOYSA-N
XLogP2.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 114980531
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611307
1-(azetidin-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116583884
1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 107061927
N-(3-ethyl-1-methylpyrazol-4-yl)-3-piperidin-3-ylpropanamide
CID 107463133
1-(1-ethylpyrazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 116562397
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one
CID 114980481
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclopropyl-1-ethoxypropan-2-one
CID 116709379
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451690
1-(2-aminocycloheptyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116595346
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-piperidin-3-ylbutan-2-one
CID 116562249
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one (CID 116562409) is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one is CCc1nn(C)c(CC(=O)CCC2CCCNC2)c1Cl.
What is the InChIKey of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one?
The InChIKey is PVMRXIFFPBMKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-3-13-15(16)14(19(2)18-13)9-12(20)7-6-11-5-4-8-17-10-11/h11,17H,3-10H2,1-2H3.
What are the key properties of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one?
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one has a molecular weight of 297.83 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116562409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).