S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate

C15H25N3OS — CID 155405069

IUPACS-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate
SMILESCSC(=O)CCN1CCCC(n2cc(C(C)C)cn2)C1
InChIInChI=1S/C15H25N3OS/c1-12(2)13-9-16-18(10-13)14-5-4-7-17(11-14)8-6-15(19)20-3/h9-10,12,14H,4-8,11H2,1-3H3
InChIKeyLXZFTOUPXYQARA-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.92
Rot. Bonds5

About S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate

S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate (PubChem CID 155405069) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate.

Molecular Properties

Compound NameS-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate
PubChem CID155405069
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC NameS-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate
SMILESCSC(=O)CCN1CCCC(n2cc(C(C)C)cn2)C1
InChIInChI=1S/C15H25N3OS/c1-12(2)13-9-16-18(10-13)14-5-4-7-17(11-14)8-6-15(19)20-3/h9-10,12,14H,4-8,11H2,1-3H3
InChIKeyLXZFTOUPXYQARA-UHFFFAOYSA-N
XLogP2.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]butan-2-one
CID 155402038
1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one
CID 163401121
6-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one
CID 163401350
2-methylsulfanyl-1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 156511021
1-(8-methylnonyl)-3-(4-methylpyrazol-1-yl)piperidine
CID 155404629
5-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]pentan-1-amine
CID 155741023
(1R)-2-amino-1-(1-cyclobutylpyrazol-4-yl)ethanol
CID 165499325
tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate
CID 168946156
2-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]propanoic acid
CID 105480591
1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane
CID 126947336
3-methyl-1-[4-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]butan-2-one
CID 167386802
1-cyclohexyl-4-(4-propan-2-ylpyrazol-1-yl)piperidine;N-methylpropan-2-amine
CID 155739616

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate?
The IUPAC name of S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate (CID 155405069) is S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate.
What is the SMILES notation for S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate?
The canonical SMILES for S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate is CSC(=O)CCN1CCCC(n2cc(C(C)C)cn2)C1.
What is the InChIKey of S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate?
The InChIKey is LXZFTOUPXYQARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-12(2)13-9-16-18(10-13)14-5-4-7-17(11-14)8-6-15(19)20-3/h9-10,12,14H,4-8,11H2,1-3H3.
What are the key properties of S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate?
S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate has a molecular weight of 295.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-[3-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]propanethioate is sourced from PubChem (CID 155405069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).