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

C16H26ClN3O — CID 116611307

IUPAC1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(C)C2CCCNC2)c1Cl
InChIInChI=1S/C16H26ClN3O/c1-5-12-15(17)13(20(4)19-12)9-14(21)16(2,3)11-7-6-8-18-10-11/h11,18H,5-10H2,1-4H3
InChIKeyMSENUIMUGYSBTA-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.77
Rot. Bonds5

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

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one (PubChem CID 116611307) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one
PubChem CID116611307
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(C)C2CCCNC2)c1Cl
InChIInChI=1S/C16H26ClN3O/c1-5-12-15(17)13(20(4)19-12)9-14(21)16(2,3)11-7-6-8-18-10-11/h11,18H,5-10H2,1-4H3
InChIKeyMSENUIMUGYSBTA-UHFFFAOYSA-N
XLogP2.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-piperidin-3-ylbutan-2-one
CID 116562409
1-(azetidin-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116583884
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116590517
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
CID 116557190
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-cyclopropylbutan-2-one
CID 114980481
1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611204
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451690
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one
CID 116564062
1-(2-aminocycloheptyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116595346
1-(4-chloro-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 107890407
2-methyl-N-(2-methylbutan-2-yl)-2-piperidin-3-ylpropanamide
CID 83199732

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one (CID 116611307) is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one is CCc1nn(C)c(CC(=O)C(C)(C)C2CCCNC2)c1Cl.
What is the InChIKey of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The InChIKey is MSENUIMUGYSBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-5-12-15(17)13(20(4)19-12)9-14(21)16(2,3)11-7-6-8-18-10-11/h11,18H,5-10H2,1-4H3.
What are the key properties of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one?
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-3-piperidin-3-ylbutan-2-one has a molecular weight of 311.86 g/mol, XLogP of 2.77, 5 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)-3-methyl-3-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116611307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).