1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole

C11H7BrF4N2 — CID 3650094

IUPAC1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2c(F)c(F)c(Br)c(F)c2F)n1
InChIInChI=1S/C11H7BrF4N2/c1-4-3-5(2)18(17-4)11-9(15)7(13)6(12)8(14)10(11)16/h3H,1-2H3
InChIKeyWMLCBPHIPJNNDM-UHFFFAOYSA-N
MW323.09 g/mol
LogP3.81
Rot. Bonds1

About 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole

1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole (PubChem CID 3650094) has the molecular formula C11H7BrF4N2 and a molecular weight of 323.09 g/mol. Its IUPAC name is 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole
PubChem CID3650094
Molecular FormulaC11H7BrF4N2
Molecular Weight323.09 g/mol
Exact Mass321.97
IUPAC Name1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2c(F)c(F)c(Br)c(F)c2F)n1
InChIInChI=1S/C11H7BrF4N2/c1-4-3-5(2)18(17-4)11-9(15)7(13)6(12)8(14)10(11)16/h3H,1-2H3
InChIKeyWMLCBPHIPJNNDM-UHFFFAOYSA-N
XLogP3.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole (CID 3650094) is 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole is Cc1cc(C)n(-c2c(F)c(F)c(Br)c(F)c2F)n1.
What is the InChIKey of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole?
The InChIKey is WMLCBPHIPJNNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4N2/c1-4-3-5(2)18(17-4)11-9(15)7(13)6(12)8(14)10(11)16/h3H,1-2H3.
What are the key properties of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole?
1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole has a molecular weight of 323.09 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 3650094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).