3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole

C9H6BrF3N2S — CID 2780596

IUPAC3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2ccc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N2S/c1-15-7(9(11,12)13)4-5(14-15)6-2-3-8(10)16-6/h2-4H,1H3
InChIKeyCWMFRUPCHXXCOD-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.93
Rot. Bonds1

About 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole

3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 2780596) has the molecular formula C9H6BrF3N2S and a molecular weight of 311.13 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID2780596
Molecular FormulaC9H6BrF3N2S
Molecular Weight311.13 g/mol
Exact Mass309.94
IUPAC Name3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2ccc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N2S/c1-15-7(9(11,12)13)4-5(14-15)6-2-3-8(10)16-6/h2-4H,1H3
InChIKeyCWMFRUPCHXXCOD-UHFFFAOYSA-N
XLogP3.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.93
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-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 2780596) is 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(-c2ccc(Br)s2)cc1C(F)(F)F.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is CWMFRUPCHXXCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2S/c1-15-7(9(11,12)13)4-5(14-15)6-2-3-8(10)16-6/h2-4H,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole?
3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 311.13 g/mol, XLogP of 3.93, 1 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-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 2780596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).