3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole

C23H17Br2ClN2 — CID 17025513

IUPAC3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole
SMILESCc1ccc(-n2nc(-c3ccc(Br)cc3)c(C)c2-c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C23H17Br2ClN2/c1-14-3-12-20(13-21(14)26)28-23(17-6-10-19(25)11-7-17)15(2)22(27-28)16-4-8-18(24)9-5-16/h3-13H,1-2H3
InChIKeyGDOQAWKCBHMDHN-UHFFFAOYSA-N
MW516.66 g/mol
LogP8.00
Rot. Bonds3

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

3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole (PubChem CID 17025513) has the molecular formula C23H17Br2ClN2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole.

Molecular Properties

Compound Name3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole
PubChem CID17025513
Molecular FormulaC23H17Br2ClN2
Molecular Weight516.66 g/mol
Exact Mass513.94
IUPAC Name3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole
SMILESCc1ccc(-n2nc(-c3ccc(Br)cc3)c(C)c2-c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C23H17Br2ClN2/c1-14-3-12-20(13-21(14)26)28-23(17-6-10-19(25)11-7-17)15(2)22(27-28)16-4-8-18(24)9-5-16/h3-13H,1-2H3
InChIKeyGDOQAWKCBHMDHN-UHFFFAOYSA-N
XLogP8.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 58.00
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-(3-chloro-4-methylphenyl)-4-methylpyrazole?
The IUPAC name of 3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole (CID 17025513) is 3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole.
What is the SMILES notation for 3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole?
The canonical SMILES for 3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole is Cc1ccc(-n2nc(-c3ccc(Br)cc3)c(C)c2-c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole?
The InChIKey is GDOQAWKCBHMDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2ClN2/c1-14-3-12-20(13-21(14)26)28-23(17-6-10-19(25)11-7-17)15(2)22(27-28)16-4-8-18(24)9-5-16/h3-13H,1-2H3.
What are the key properties of 3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole?
3,5-bis(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-methylpyrazole has a molecular weight of 516.66 g/mol, XLogP of 8.00, 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-(3-chloro-4-methylphenyl)-4-methylpyrazole is sourced from PubChem (CID 17025513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).