3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole

C21H20Br2N2 — CID 19587473

IUPAC3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole
SMILESCc1c(-c2ccc(Br)cc2)nn(C2CCCC2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H20Br2N2/c1-14-20(15-6-10-17(22)11-7-15)24-25(19-4-2-3-5-19)21(14)16-8-12-18(23)13-9-16/h6-13,19H,2-5H2,1H3
InChIKeyHKQUSJYAINRKTD-UHFFFAOYSA-N
MW460.21 g/mol
LogP7.17
Rot. Bonds3

About 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole

3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole (PubChem CID 19587473) has the molecular formula C21H20Br2N2 and a molecular weight of 460.21 g/mol. Its IUPAC name is 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole.

Molecular Properties

Compound Name3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole
PubChem CID19587473
Molecular FormulaC21H20Br2N2
Molecular Weight460.21 g/mol
Exact Mass458.00
IUPAC Name3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole
SMILESCc1c(-c2ccc(Br)cc2)nn(C2CCCC2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H20Br2N2/c1-14-20(15-6-10-17(22)11-7-15)24-25(19-4-2-3-5-19)21(14)16-8-12-18(23)13-9-16/h6-13,19H,2-5H2,1H3
InChIKeyHKQUSJYAINRKTD-UHFFFAOYSA-N
XLogP7.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.21
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole?
The IUPAC name of 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole (CID 19587473) is 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole.
What is the SMILES notation for 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole?
The canonical SMILES for 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole is Cc1c(-c2ccc(Br)cc2)nn(C2CCCC2)c1-c1ccc(Br)cc1.
What is the InChIKey of 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole?
The InChIKey is HKQUSJYAINRKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2/c1-14-20(15-6-10-17(22)11-7-15)24-25(19-4-2-3-5-19)21(14)16-8-12-18(23)13-9-16/h6-13,19H,2-5H2,1H3.
What are the key properties of 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole?
3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole has a molecular weight of 460.21 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromophenyl)-1-cyclopentyl-4-methylpyrazole is sourced from PubChem (CID 19587473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).