4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine

C9H15N3S — CID 167090316

IUPAC4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine
SMILESCC1CCN(Sc2cn[nH]c2)CC1
InChIInChI=1S/C9H15N3S/c1-8-2-4-12(5-3-8)13-9-6-10-11-7-9/h6-8H,2-5H2,1H3,(H,10,11)
InChIKeyCRRFDENEIFYIBK-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.15
Rot. Bonds2

About 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine

4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine (PubChem CID 167090316) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine.

Molecular Properties

Compound Name4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine
PubChem CID167090316
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine
SMILESCC1CCN(Sc2cn[nH]c2)CC1
InChIInChI=1S/C9H15N3S/c1-8-2-4-12(5-3-8)13-9-6-10-11-7-9/h6-8H,2-5H2,1H3,(H,10,11)
InChIKeyCRRFDENEIFYIBK-UHFFFAOYSA-N
XLogP2.15
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine?
The IUPAC name of 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine (CID 167090316) is 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine.
What is the SMILES notation for 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine?
The canonical SMILES for 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine is CC1CCN(Sc2cn[nH]c2)CC1.
What is the InChIKey of 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine?
The InChIKey is CRRFDENEIFYIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-8-2-4-12(5-3-8)13-9-6-10-11-7-9/h6-8H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine?
4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine has a molecular weight of 197.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1H-pyrazol-4-ylsulfanyl)piperidine is sourced from PubChem (CID 167090316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).