4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol

C8H7F2N3OS — CID 170193150

IUPAC4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol
SMILESCn1cc(-c2nc(C(F)F)c(S)o2)cn1
InChIInChI=1S/C8H7F2N3OS/c1-13-3-4(2-11-13)7-12-5(6(9)10)8(15)14-7/h2-3,6,15H,1H3
InChIKeyLGXSLBGJKLEJLM-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.30
Rot. Bonds2

About 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol

4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol (PubChem CID 170193150) has the molecular formula C8H7F2N3OS and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol
PubChem CID170193150
Molecular FormulaC8H7F2N3OS
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol
SMILESCn1cc(-c2nc(C(F)F)c(S)o2)cn1
InChIInChI=1S/C8H7F2N3OS/c1-13-3-4(2-11-13)7-12-5(6(9)10)8(15)14-7/h2-3,6,15H,1H3
InChIKeyLGXSLBGJKLEJLM-UHFFFAOYSA-N
XLogP2.30
TPSA43.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol?
The IUPAC name of 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol (CID 170193150) is 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol.
What is the SMILES notation for 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol?
The canonical SMILES for 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol is Cn1cc(-c2nc(C(F)F)c(S)o2)cn1.
What is the InChIKey of 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol?
The InChIKey is LGXSLBGJKLEJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3OS/c1-13-3-4(2-11-13)7-12-5(6(9)10)8(15)14-7/h2-3,6,15H,1H3.
What are the key properties of 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol?
4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol has a molecular weight of 231.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-thiol is sourced from PubChem (CID 170193150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).