4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole

C26H23BrClFN2 — CID 17025532

IUPAC4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)c(C)c3)c2Br)cc1C
InChIInChI=1S/C26H23BrClFN2/c1-15-5-7-19(11-17(15)3)25-24(27)26(20-8-6-16(2)18(4)12-20)31(30-25)14-21-9-10-22(29)13-23(21)28/h5-13H,14H2,1-4H3
InChIKeyIKPQXNFZWVGVAY-UHFFFAOYSA-N
MW497.84 g/mol
LogP8.05
Rot. Bonds4

About 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole

4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole (PubChem CID 17025532) has the molecular formula C26H23BrClFN2 and a molecular weight of 497.84 g/mol. Its IUPAC name is 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
PubChem CID17025532
Molecular FormulaC26H23BrClFN2
Molecular Weight497.84 g/mol
Exact Mass496.07
IUPAC Name4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)c(C)c3)c2Br)cc1C
InChIInChI=1S/C26H23BrClFN2/c1-15-5-7-19(11-17(15)3)25-24(27)26(20-8-6-16(2)18(4)12-20)31(30-25)14-21-9-10-22(29)13-23(21)28/h5-13H,14H2,1-4H3
InChIKeyIKPQXNFZWVGVAY-UHFFFAOYSA-N
XLogP8.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.84
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole?
The IUPAC name of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole (CID 17025532) is 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole?
The canonical SMILES for 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole is Cc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)c(C)c3)c2Br)cc1C.
What is the InChIKey of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole?
The InChIKey is IKPQXNFZWVGVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClFN2/c1-15-5-7-19(11-17(15)3)25-24(27)26(20-8-6-16(2)18(4)12-20)31(30-25)14-21-9-10-22(29)13-23(21)28/h5-13H,14H2,1-4H3.
What are the key properties of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole?
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole has a molecular weight of 497.84 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole is sourced from PubChem (CID 17025532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).