2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C18H10BrClF6N2O — CID 59631937

IUPAC2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1cc(-c2ccccc2Cl)n(-c2ccc(Br)cc2)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H10BrClF6N2O/c19-10-5-7-11(8-6-10)28-14(12-3-1-2-4-13(12)20)9-15(27-28)16(29,17(21,22)23)18(24,25)26/h1-9,29H
InChIKeyMUGSLKJWMFEREG-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.27
Rot. Bonds3

About 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 59631937) has the molecular formula C18H10BrClF6N2O and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID59631937
Molecular FormulaC18H10BrClF6N2O
Molecular Weight499.64 g/mol
Exact Mass497.96
IUPAC Name2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1cc(-c2ccccc2Cl)n(-c2ccc(Br)cc2)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H10BrClF6N2O/c19-10-5-7-11(8-6-10)28-14(12-3-1-2-4-13(12)20)9-15(27-28)16(29,17(21,22)23)18(24,25)26/h1-9,29H
InChIKeyMUGSLKJWMFEREG-UHFFFAOYSA-N
XLogP6.27
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 59631937) is 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1cc(-c2ccccc2Cl)n(-c2ccc(Br)cc2)n1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MUGSLKJWMFEREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClF6N2O/c19-10-5-7-11(8-6-10)28-14(12-3-1-2-4-13(12)20)9-15(27-28)16(29,17(21,22)23)18(24,25)26/h1-9,29H.
What are the key properties of 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 499.64 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-5-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 59631937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).