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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Related Compounds

N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carboxamide
CID 167893790
4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
CID 65197670
2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953946
2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one
CID 57362272
1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325190
5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazole-2-carbaldehyde
CID 175961593
N-methyl-1-[5-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120865983
3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline
CID 171394100
4-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 135966775
N-methyl-1-[5-(1-methylpyrazol-4-yl)furan-2-yl]propan-1-amine
CID 79778928
1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65197964
5-(1-methylpyrazol-4-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342184

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).