1-(4-bromophenyl)-3,5-ditert-butylpyrazole

C17H23BrN2 — CID 2742099

IUPAC1-(4-bromophenyl)-3,5-ditert-butylpyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H23BrN2/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)13-9-7-12(18)8-10-13/h7-11H,1-6H3
InChIKeyPAVNRWRYJWCWAN-UHFFFAOYSA-N
MW335.29 g/mol
LogP5.23
Rot. Bonds1

About 1-(4-bromophenyl)-3,5-ditert-butylpyrazole

1-(4-bromophenyl)-3,5-ditert-butylpyrazole (PubChem CID 2742099) has the molecular formula C17H23BrN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3,5-ditert-butylpyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-3,5-ditert-butylpyrazole
PubChem CID2742099
Molecular FormulaC17H23BrN2
Molecular Weight335.29 g/mol
Exact Mass334.10
IUPAC Name1-(4-bromophenyl)-3,5-ditert-butylpyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H23BrN2/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)13-9-7-12(18)8-10-13/h7-11H,1-6H3
InChIKeyPAVNRWRYJWCWAN-UHFFFAOYSA-N
XLogP5.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.29
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3,5-ditert-butylpyrazole?
The IUPAC name of 1-(4-bromophenyl)-3,5-ditert-butylpyrazole (CID 2742099) is 1-(4-bromophenyl)-3,5-ditert-butylpyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-3,5-ditert-butylpyrazole?
The canonical SMILES for 1-(4-bromophenyl)-3,5-ditert-butylpyrazole is CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-3,5-ditert-butylpyrazole?
The InChIKey is PAVNRWRYJWCWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)13-9-7-12(18)8-10-13/h7-11H,1-6H3.
What are the key properties of 1-(4-bromophenyl)-3,5-ditert-butylpyrazole?
1-(4-bromophenyl)-3,5-ditert-butylpyrazole has a molecular weight of 335.29 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3,5-ditert-butylpyrazole is sourced from PubChem (CID 2742099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).