3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole

C23H17Br2ClN2 — CID 17025335

IUPAC3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole
SMILESCc1ccc(Cn2nc(-c3ccc(Br)cc3)c(Cl)c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17Br2ClN2/c1-15-2-4-16(5-3-15)14-28-23(18-8-12-20(25)13-9-18)21(26)22(27-28)17-6-10-19(24)11-7-17/h2-13H,14H2,1H3
InChIKeyZQQZSBXSVIJKGO-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.75
Rot. Bonds4

About 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole

3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole (PubChem CID 17025335) has the molecular formula C23H17Br2ClN2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole
PubChem CID17025335
Molecular FormulaC23H17Br2ClN2
Molecular Weight516.66 g/mol
Exact Mass513.94
IUPAC Name3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole
SMILESCc1ccc(Cn2nc(-c3ccc(Br)cc3)c(Cl)c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17Br2ClN2/c1-15-2-4-16(5-3-15)14-28-23(18-8-12-20(25)13-9-18)21(26)22(27-28)17-6-10-19(24)11-7-17/h2-13H,14H2,1H3
InChIKeyZQQZSBXSVIJKGO-UHFFFAOYSA-N
XLogP7.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-bis(4-bromophenyl)-4-chloro-1-[(3-methylphenyl)methyl]pyrazole
CID 17025409
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole
CID 19586978
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
4-chloro-1-[[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]-3,5-dimethylpyrazole
CID 19586671
1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
CID 19586760
4-chloro-1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586275
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole
CID 19586992
2-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)indazole
CID 11645597
4-chloro-1-[(4-chlorophenyl)methyl]-3,5-bis(1-methylpyrazol-4-yl)pyrazole
CID 19588103
3,5-bis(3-bromophenyl)-4-chloro-1-[(3-methoxyphenyl)methyl]pyrazole
CID 17025240
1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole
CID 102099566
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole?
The IUPAC name of 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole (CID 17025335) is 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole is Cc1ccc(Cn2nc(-c3ccc(Br)cc3)c(Cl)c2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole?
The InChIKey is ZQQZSBXSVIJKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2ClN2/c1-15-2-4-16(5-3-15)14-28-23(18-8-12-20(25)13-9-18)21(26)22(27-28)17-6-10-19(24)11-7-17/h2-13H,14H2,1H3.
What are the key properties of 3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole?
3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole has a molecular weight of 516.66 g/mol, XLogP of 7.75, 4 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)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 17025335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).