acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine

C20H25N3S — CID 143374003

IUPACacetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine
SMILESC#C.CS/C=C(\C)C1(c2ccc(-c3cn[nH]c3)cc2)CCNCC1
InChIInChI=1S/C18H23N3S.C2H2/c1-14(13-22-2)18(7-9-19-10-8-18)17-5-3-15(4-6-17)16-11-20-21-12-16;1-2/h3-6,11-13,19H,7-10H2,1-2H3,(H,20,21);1-2H/b14-13+;
InChIKeyFWRDGSPLEFKYMQ-IERUDJENSA-N
MW339.51 g/mol
LogP4.21
Rot. Bonds4

About acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine

acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine (PubChem CID 143374003) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine.

Molecular Properties

Compound Nameacetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine
PubChem CID143374003
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Nameacetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine
SMILESC#C.CS/C=C(\C)C1(c2ccc(-c3cn[nH]c3)cc2)CCNCC1
InChIInChI=1S/C18H23N3S.C2H2/c1-14(13-22-2)18(7-9-19-10-8-18)17-5-3-15(4-6-17)16-11-20-21-12-16;1-2/h3-6,11-13,19H,7-10H2,1-2H3,(H,20,21);1-2H/b14-13+;
InChIKeyFWRDGSPLEFKYMQ-IERUDJENSA-N
XLogP4.21
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine?
The IUPAC name of acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine (CID 143374003) is acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine.
What is the SMILES notation for acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine?
The canonical SMILES for acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine is C#C.CS/C=C(\C)C1(c2ccc(-c3cn[nH]c3)cc2)CCNCC1.
What is the InChIKey of acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine?
The InChIKey is FWRDGSPLEFKYMQ-IERUDJENSA-N. The full InChI is InChI=1S/C18H23N3S.C2H2/c1-14(13-22-2)18(7-9-19-10-8-18)17-5-3-15(4-6-17)16-11-20-21-12-16;1-2/h3-6,11-13,19H,7-10H2,1-2H3,(H,20,21);1-2H/b14-13+;.
What are the key properties of acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine?
acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine has a molecular weight of 339.51 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(E)-1-methylsulfanylprop-1-en-2-yl]-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine is sourced from PubChem (CID 143374003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).