5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole

C15H8BrF5N2S — CID 87532228

IUPAC5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESFc1ccc(Cn2nc(C(F)(F)F)cc2-c2ccc(Br)s2)c(F)c1
InChIInChI=1S/C15H8BrF5N2S/c16-14-4-3-12(24-14)11-6-13(15(19,20)21)22-23(11)7-8-1-2-9(17)5-10(8)18/h1-6H,7H2
InChIKeyYJPSVNZAPLPJED-UHFFFAOYSA-N
MW423.20 g/mol
LogP5.72
Rot. Bonds3

About 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole

5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 87532228) has the molecular formula C15H8BrF5N2S and a molecular weight of 423.20 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID87532228
Molecular FormulaC15H8BrF5N2S
Molecular Weight423.20 g/mol
Exact Mass421.95
IUPAC Name5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESFc1ccc(Cn2nc(C(F)(F)F)cc2-c2ccc(Br)s2)c(F)c1
InChIInChI=1S/C15H8BrF5N2S/c16-14-4-3-12(24-14)11-6-13(15(19,20)21)22-23(11)7-8-1-2-9(17)5-10(8)18/h1-6H,7H2
InChIKeyYJPSVNZAPLPJED-UHFFFAOYSA-N
XLogP5.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.20
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole (CID 87532228) is 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole is Fc1ccc(Cn2nc(C(F)(F)F)cc2-c2ccc(Br)s2)c(F)c1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is YJPSVNZAPLPJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF5N2S/c16-14-4-3-12(24-14)11-6-13(15(19,20)21)22-23(11)7-8-1-2-9(17)5-10(8)18/h1-6H,7H2.
What are the key properties of 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole?
5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 423.20 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 87532228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).