3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol

C7H8N2S — CID 169485932

IUPAC3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol
SMILESCn1ccc(C#CCS)n1
InChIInChI=1S/C7H8N2S/c1-9-5-4-7(8-9)3-2-6-10/h4-5,10H,6H2,1H3
InChIKeyOHHDZAQQVMSCNG-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.70
Rot. Bonds

About 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol

3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol (PubChem CID 169485932) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol
PubChem CID169485932
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol
SMILESCn1ccc(C#CCS)n1
InChIInChI=1S/C7H8N2S/c1-9-5-4-7(8-9)3-2-6-10/h4-5,10H,6H2,1H3
InChIKeyOHHDZAQQVMSCNG-UHFFFAOYSA-N
XLogP0.70
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol?
The IUPAC name of 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol (CID 169485932) is 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol is Cn1ccc(C#CCS)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol?
The InChIKey is OHHDZAQQVMSCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c1-9-5-4-7(8-9)3-2-6-10/h4-5,10H,6H2,1H3.
What are the key properties of 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol?
3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol has a molecular weight of 152.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)prop-2-yne-1-thiol is sourced from PubChem (CID 169485932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).