5-methoxy-1-sulfanylpyrazole

C4H6N2OS — CID 149330764

IUPAC5-methoxy-1-sulfanylpyrazole
SMILESCOc1ccnn1S
InChIInChI=1S/C4H6N2OS/c1-7-4-2-3-5-6(4)8/h2-3,8H,1H3
InChIKeyYCGKWOIRSKKTJX-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.58
Rot. Bonds1

About 5-methoxy-1-sulfanylpyrazole

5-methoxy-1-sulfanylpyrazole (PubChem CID 149330764) has the molecular formula C4H6N2OS and a molecular weight of 130.17 g/mol. Its IUPAC name is 5-methoxy-1-sulfanylpyrazole.

Molecular Properties

Compound Name5-methoxy-1-sulfanylpyrazole
PubChem CID149330764
Molecular FormulaC4H6N2OS
Molecular Weight130.17 g/mol
Exact Mass130.02
IUPAC Name5-methoxy-1-sulfanylpyrazole
SMILESCOc1ccnn1S
InChIInChI=1S/C4H6N2OS/c1-7-4-2-3-5-6(4)8/h2-3,8H,1H3
InChIKeyYCGKWOIRSKKTJX-UHFFFAOYSA-N
XLogP0.58
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.58
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 5-methoxy-1-sulfanylpyrazole?
The IUPAC name of 5-methoxy-1-sulfanylpyrazole (CID 149330764) is 5-methoxy-1-sulfanylpyrazole.
What is the SMILES notation for 5-methoxy-1-sulfanylpyrazole?
The canonical SMILES for 5-methoxy-1-sulfanylpyrazole is COc1ccnn1S.
What is the InChIKey of 5-methoxy-1-sulfanylpyrazole?
The InChIKey is YCGKWOIRSKKTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2OS/c1-7-4-2-3-5-6(4)8/h2-3,8H,1H3.
What are the key properties of 5-methoxy-1-sulfanylpyrazole?
5-methoxy-1-sulfanylpyrazole has a molecular weight of 130.17 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-sulfanylpyrazole is sourced from PubChem (CID 149330764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).