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

C15H8BrF5N2S — CID 87532636

IUPAC3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
SMILESFc1ccc(Cn2nc(-c3ccc(Br)s3)cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C15H8BrF5N2S/c16-14-4-3-12(24-14)11-6-13(15(19,20)21)23(22-11)7-8-1-2-9(17)5-10(8)18/h1-6H,7H2
InChIKeyGQVBAZOGYQCTDC-UHFFFAOYSA-N
MW423.20 g/mol
LogP5.72
Rot. Bonds3

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

3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole (PubChem CID 87532636) has the molecular formula C15H8BrF5N2S and a molecular weight of 423.20 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
PubChem CID87532636
Molecular FormulaC15H8BrF5N2S
Molecular Weight423.20 g/mol
Exact Mass421.95
IUPAC Name3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
SMILESFc1ccc(Cn2nc(-c3ccc(Br)s3)cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C15H8BrF5N2S/c16-14-4-3-12(24-14)11-6-13(15(19,20)21)23(22-11)7-8-1-2-9(17)5-10(8)18/h1-6H,7H2
InChIKeyGQVBAZOGYQCTDC-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 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole (CID 87532636) is 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole is Fc1ccc(Cn2nc(-c3ccc(Br)s3)cc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole?
The InChIKey is GQVBAZOGYQCTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF5N2S/c16-14-4-3-12(24-14)11-6-13(15(19,20)21)23(22-11)7-8-1-2-9(17)5-10(8)18/h1-6H,7H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole?
3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(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 3-(5-bromothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 87532636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).