1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole

C22H17BrN2 — CID 143233606

IUPAC1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole
SMILESBrc1ccc(-n2nc(-c3ccccc3)cc2C2=CC=CCC=C2)cc1
InChIInChI=1S/C22H17BrN2/c23-19-12-14-20(15-13-19)25-22(18-10-4-1-2-5-11-18)16-21(24-25)17-8-6-3-7-9-17/h1,3-16H,2H2
InChIKeyYOOTZVJIIPKICL-UHFFFAOYSA-N
MW389.30 g/mol
LogP6.20
Rot. Bonds3

About 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole

1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole (PubChem CID 143233606) has the molecular formula C22H17BrN2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole
PubChem CID143233606
Molecular FormulaC22H17BrN2
Molecular Weight389.30 g/mol
Exact Mass388.06
IUPAC Name1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole
SMILESBrc1ccc(-n2nc(-c3ccccc3)cc2C2=CC=CCC=C2)cc1
InChIInChI=1S/C22H17BrN2/c23-19-12-14-20(15-13-19)25-22(18-10-4-1-2-5-11-18)16-21(24-25)17-8-6-3-7-9-17/h1,3-16H,2H2
InChIKeyYOOTZVJIIPKICL-UHFFFAOYSA-N
XLogP6.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.30
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole?
The IUPAC name of 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole (CID 143233606) is 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole?
The canonical SMILES for 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole is Brc1ccc(-n2nc(-c3ccccc3)cc2C2=CC=CCC=C2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole?
The InChIKey is YOOTZVJIIPKICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2/c23-19-12-14-20(15-13-19)25-22(18-10-4-1-2-5-11-18)16-21(24-25)17-8-6-3-7-9-17/h1,3-16H,2H2.
What are the key properties of 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole?
1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole has a molecular weight of 389.30 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-cyclohepta-1,3,6-trien-1-yl-3-phenylpyrazole is sourced from PubChem (CID 143233606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).