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

C9H6BrF3N2S — CID 55207856

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(Cc2cc(Br)cs2)n1
InChIInChI=1S/C9H6BrF3N2S/c10-6-3-7(16-5-6)4-15-2-1-8(14-15)9(11,12)13/h1-3,5H,4H2
InChIKeyZFONCVJGMMRTNX-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.77
Rot. Bonds2

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

1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 55207856) has the molecular formula C9H6BrF3N2S and a molecular weight of 311.13 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID55207856
Molecular FormulaC9H6BrF3N2S
Molecular Weight311.13 g/mol
Exact Mass309.94
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(Cc2cc(Br)cs2)n1
InChIInChI=1S/C9H6BrF3N2S/c10-6-3-7(16-5-6)4-15-2-1-8(14-15)9(11,12)13/h1-3,5H,4H2
InChIKeyZFONCVJGMMRTNX-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole (CID 55207856) is 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole is FC(F)(F)c1ccn(Cc2cc(Br)cs2)n1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is ZFONCVJGMMRTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2S/c10-6-3-7(16-5-6)4-15-2-1-8(14-15)9(11,12)13/h1-3,5H,4H2.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole?
1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 311.13 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 55207856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).