5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol

C14H12ClF2N3O2 — CID 155413951

IUPAC5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol
SMILESCn1cc(-c2ccc(C3=NOC(O)(C(F)(F)Cl)C3)cc2)cn1
InChIInChI=1S/C14H12ClF2N3O2/c1-20-8-11(7-18-20)9-2-4-10(5-3-9)12-6-13(21,22-19-12)14(15,16)17/h2-5,7-8,21H,6H2,1H3
InChIKeyGRJOPVKAQBUHGA-UHFFFAOYSA-N
MW327.72 g/mol
LogP2.73
Rot. Bonds3

About 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol

5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol (PubChem CID 155413951) has the molecular formula C14H12ClF2N3O2 and a molecular weight of 327.72 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol
PubChem CID155413951
Molecular FormulaC14H12ClF2N3O2
Molecular Weight327.72 g/mol
Exact Mass327.06
IUPAC Name5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol
SMILESCn1cc(-c2ccc(C3=NOC(O)(C(F)(F)Cl)C3)cc2)cn1
InChIInChI=1S/C14H12ClF2N3O2/c1-20-8-11(7-18-20)9-2-4-10(5-3-9)12-6-13(21,22-19-12)14(15,16)17/h2-5,7-8,21H,6H2,1H3
InChIKeyGRJOPVKAQBUHGA-UHFFFAOYSA-N
XLogP2.73
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155414346
3-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 142608931
(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1364720
3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744115
3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155414103
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
5-methyl-3-(1-methylpyrazol-4-yl)-4H-1,2-oxazole-5-carboxylic acid
CID 102725078
4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde
CID 155412938
3-(4-thiophen-3-ylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413892
3-[4-[[(4-methylphenyl)methylamino]methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 59652618
3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413344
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 58641815

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol?
The IUPAC name of 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol (CID 155413951) is 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol?
The canonical SMILES for 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol is Cn1cc(-c2ccc(C3=NOC(O)(C(F)(F)Cl)C3)cc2)cn1.
What is the InChIKey of 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol?
The InChIKey is GRJOPVKAQBUHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O2/c1-20-8-11(7-18-20)9-2-4-10(5-3-9)12-6-13(21,22-19-12)14(15,16)17/h2-5,7-8,21H,6H2,1H3.
What are the key properties of 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol?
5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol has a molecular weight of 327.72 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155413951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).