2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione

C13H16N2OS — CID 63173440

IUPAC2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione
SMILESCCCc1cc(=S)n(-c2ccc(OC)cc2)[nH]1
InChIInChI=1S/C13H16N2OS/c1-3-4-10-9-13(17)15(14-10)11-5-7-12(16-2)8-6-11/h5-9,14H,3-4H2,1-2H3
InChIKeyOLCDMCFHRZMUSW-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.50
Rot. Bonds4

About 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione

2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione (PubChem CID 63173440) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione
PubChem CID63173440
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione
SMILESCCCc1cc(=S)n(-c2ccc(OC)cc2)[nH]1
InChIInChI=1S/C13H16N2OS/c1-3-4-10-9-13(17)15(14-10)11-5-7-12(16-2)8-6-11/h5-9,14H,3-4H2,1-2H3
InChIKeyOLCDMCFHRZMUSW-UHFFFAOYSA-N
XLogP3.50
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione?
The IUPAC name of 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione (CID 63173440) is 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione?
The canonical SMILES for 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione is CCCc1cc(=S)n(-c2ccc(OC)cc2)[nH]1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione?
The InChIKey is OLCDMCFHRZMUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-4-10-9-13(17)15(14-10)11-5-7-12(16-2)8-6-11/h5-9,14H,3-4H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione?
2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione has a molecular weight of 248.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-propyl-1H-pyrazole-3-thione is sourced from PubChem (CID 63173440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).