3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole

C22H15Br2ClN2 — CID 17025628

IUPAC3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole
SMILESCc1c(-c2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2ClN2/c1-14-21(15-6-10-17(23)11-7-15)26-27(20-5-3-2-4-19(20)25)22(14)16-8-12-18(24)13-9-16/h2-13H,1H3
InChIKeyQMBSMAUEGFHEQP-UHFFFAOYSA-N
MW502.64 g/mol
LogP7.69
Rot. Bonds3

About 3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole

3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole (PubChem CID 17025628) has the molecular formula C22H15Br2ClN2 and a molecular weight of 502.64 g/mol. Its IUPAC name is 3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole
PubChem CID17025628
Molecular FormulaC22H15Br2ClN2
Molecular Weight502.64 g/mol
Exact Mass499.93
IUPAC Name3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole
SMILESCc1c(-c2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2ClN2/c1-14-21(15-6-10-17(23)11-7-15)26-27(20-5-3-2-4-19(20)25)22(14)16-8-12-18(24)13-9-16/h2-13H,1H3
InChIKeyQMBSMAUEGFHEQP-UHFFFAOYSA-N
XLogP7.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 57.69
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-(2-chlorophenyl)-4-methylpyrazole?
The IUPAC name of 3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole (CID 17025628) is 3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole.
What is the SMILES notation for 3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole?
The canonical SMILES for 3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole is Cc1c(-c2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole?
The InChIKey is QMBSMAUEGFHEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2ClN2/c1-14-21(15-6-10-17(23)11-7-15)26-27(20-5-3-2-4-19(20)25)22(14)16-8-12-18(24)13-9-16/h2-13H,1H3.
What are the key properties of 3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole?
3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole has a molecular weight of 502.64 g/mol, XLogP of 7.69, 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-(2-chlorophenyl)-4-methylpyrazole is sourced from PubChem (CID 17025628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).