1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C17H13BrClF4N3O2 — CID 142541253

IUPAC1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1ncc(-c2onc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F
InChIInChI=1S/C17H13BrClF4N3O2/c1-8(27)7-26-16(17(21,22)23)10(6-24-26)15-9(5-18)14(25-28-15)13-11(19)3-2-4-12(13)20/h2-4,6,8,27H,5,7H2,1H3
InChIKeyRULGRRDBCJFEDN-UHFFFAOYSA-N
MW482.66 g/mol
LogP5.29
Rot. Bonds5

About 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 142541253) has the molecular formula C17H13BrClF4N3O2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID142541253
Molecular FormulaC17H13BrClF4N3O2
Molecular Weight482.66 g/mol
Exact Mass480.98
IUPAC Name1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1ncc(-c2onc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F
InChIInChI=1S/C17H13BrClF4N3O2/c1-8(27)7-26-16(17(21,22)23)10(6-24-26)15-9(5-18)14(25-28-15)13-11(19)3-2-4-12(13)20/h2-4,6,8,27H,5,7H2,1H3
InChIKeyRULGRRDBCJFEDN-UHFFFAOYSA-N
XLogP5.29
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 142541253) is 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is CC(O)Cn1ncc(-c2onc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F.
What is the InChIKey of 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is RULGRRDBCJFEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF4N3O2/c1-8(27)7-26-16(17(21,22)23)10(6-24-26)15-9(5-18)14(25-28-15)13-11(19)3-2-4-12(13)20/h2-4,6,8,27H,5,7H2,1H3.
What are the key properties of 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 482.66 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 142541253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).