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

C16H8BrClF6N2OS — CID 59631635

IUPAC2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1cc(-c2ccc(Br)s2)n(-c2ccccc2Cl)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H8BrClF6N2OS/c17-13-6-5-11(28-13)10-7-12(14(27,15(19,20)21)16(22,23)24)25-26(10)9-4-2-1-3-8(9)18/h1-7,27H
InChIKeyVQAFHPCFJPRPLZ-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.33
Rot. Bonds3

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

2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 59631635) has the molecular formula C16H8BrClF6N2OS and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID59631635
Molecular FormulaC16H8BrClF6N2OS
Molecular Weight505.67 g/mol
Exact Mass503.91
IUPAC Name2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1cc(-c2ccc(Br)s2)n(-c2ccccc2Cl)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H8BrClF6N2OS/c17-13-6-5-11(28-13)10-7-12(14(27,15(19,20)21)16(22,23)24)25-26(10)9-4-2-1-3-8(9)18/h1-7,27H
InChIKeyVQAFHPCFJPRPLZ-UHFFFAOYSA-N
XLogP6.33
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 59631635) is 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1cc(-c2ccc(Br)s2)n(-c2ccccc2Cl)n1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is VQAFHPCFJPRPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF6N2OS/c17-13-6-5-11(28-13)10-7-12(14(27,15(19,20)21)16(22,23)24)25-26(10)9-4-2-1-3-8(9)18/h1-7,27H.
What are the key properties of 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 505.67 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromothiophen-2-yl)-1-(2-chlorophenyl)pyrazol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 59631635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).