1-(1-methylpiperidin-4-yl)pyrazole-4-thiol

C9H15N3S — CID 149139949

IUPAC1-(1-methylpiperidin-4-yl)pyrazole-4-thiol
SMILESCN1CCC(n2cc(S)cn2)CC1
InChIInChI=1S/C9H15N3S/c1-11-4-2-8(3-5-11)12-7-9(13)6-10-12/h6-8,13H,2-5H2,1H3
InChIKeyRHOBWEZRVTUVEW-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.44
Rot. Bonds1

About 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol

1-(1-methylpiperidin-4-yl)pyrazole-4-thiol (PubChem CID 149139949) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)pyrazole-4-thiol
PubChem CID149139949
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name1-(1-methylpiperidin-4-yl)pyrazole-4-thiol
SMILESCN1CCC(n2cc(S)cn2)CC1
InChIInChI=1S/C9H15N3S/c1-11-4-2-8(3-5-11)12-7-9(13)6-10-12/h6-8,13H,2-5H2,1H3
InChIKeyRHOBWEZRVTUVEW-UHFFFAOYSA-N
XLogP1.44
TPSA21.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol?
The IUPAC name of 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol (CID 149139949) is 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol is CN1CCC(n2cc(S)cn2)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol?
The InChIKey is RHOBWEZRVTUVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-11-4-2-8(3-5-11)12-7-9(13)6-10-12/h6-8,13H,2-5H2,1H3.
What are the key properties of 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol?
1-(1-methylpiperidin-4-yl)pyrazole-4-thiol has a molecular weight of 197.31 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)pyrazole-4-thiol is sourced from PubChem (CID 149139949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).