3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine

C13H19N3S — CID 176569923

IUPAC3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine
SMILESC=Cc1c(SC2CCCNC2)n[nH]c1/C=C\C
InChIInChI=1S/C13H19N3S/c1-3-6-12-11(4-2)13(16-15-12)17-10-7-5-8-14-9-10/h3-4,6,10,14H,2,5,7-9H2,1H3,(H,15,16)/b6-3-
InChIKeyHHFKHEHQLNGFJZ-UTCJRWHESA-N
MW249.38 g/mol
LogP2.93
Rot. Bonds4

About 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine

3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine (PubChem CID 176569923) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine.

Molecular Properties

Compound Name3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine
PubChem CID176569923
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine
SMILESC=Cc1c(SC2CCCNC2)n[nH]c1/C=C\C
InChIInChI=1S/C13H19N3S/c1-3-6-12-11(4-2)13(16-15-12)17-10-7-5-8-14-9-10/h3-4,6,10,14H,2,5,7-9H2,1H3,(H,15,16)/b6-3-
InChIKeyHHFKHEHQLNGFJZ-UTCJRWHESA-N
XLogP2.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine?
The IUPAC name of 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine (CID 176569923) is 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine.
What is the SMILES notation for 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine?
The canonical SMILES for 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine is C=Cc1c(SC2CCCNC2)n[nH]c1/C=C\C.
What is the InChIKey of 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine?
The InChIKey is HHFKHEHQLNGFJZ-UTCJRWHESA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-6-12-11(4-2)13(16-15-12)17-10-7-5-8-14-9-10/h3-4,6,10,14H,2,5,7-9H2,1H3,(H,15,16)/b6-3-.
What are the key properties of 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine?
3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine has a molecular weight of 249.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]sulfanyl]piperidine is sourced from PubChem (CID 176569923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).