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

C26H23BrClFN2O4 — CID 19586241

IUPAC4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(OC)c(OC)c3)c2Br)cc1OC
InChIInChI=1S/C26H23BrClFN2O4/c1-32-20-9-6-15(11-22(20)34-3)25-24(27)26(16-7-10-21(33-2)23(12-16)35-4)31(30-25)14-17-5-8-18(29)13-19(17)28/h5-13H,14H2,1-4H3
InChIKeyGSAYSJIZARMPSU-UHFFFAOYSA-N
MW561.84 g/mol
LogP6.85
Rot. Bonds8

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

4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole (PubChem CID 19586241) has the molecular formula C26H23BrClFN2O4 and a molecular weight of 561.84 g/mol. Its IUPAC name is 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
PubChem CID19586241
Molecular FormulaC26H23BrClFN2O4
Molecular Weight561.84 g/mol
Exact Mass560.05
IUPAC Name4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(OC)c(OC)c3)c2Br)cc1OC
InChIInChI=1S/C26H23BrClFN2O4/c1-32-20-9-6-15(11-22(20)34-3)25-24(27)26(16-7-10-21(33-2)23(12-16)35-4)31(30-25)14-17-5-8-18(29)13-19(17)28/h5-13H,14H2,1-4H3
InChIKeyGSAYSJIZARMPSU-UHFFFAOYSA-N
XLogP6.85
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.84
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
CID 17025532
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
CID 17025024
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole
CID 17025619
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
CID 17025548
1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
CID 19586407
4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 17025026
3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole
CID 19587323
2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole
CID 55499439
5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906426
4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole
CID 17025643
3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole
CID 17025034
2-(2-chloro-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 62621300

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The IUPAC name of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole (CID 19586241) is 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The canonical SMILES for 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole is COc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(OC)c(OC)c3)c2Br)cc1OC.
What is the InChIKey of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The InChIKey is GSAYSJIZARMPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClFN2O4/c1-32-20-9-6-15(11-22(20)34-3)25-24(27)26(16-7-10-21(33-2)23(12-16)35-4)31(30-25)14-17-5-8-18(29)13-19(17)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-dimethoxyphenyl)pyrazole?
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole has a molecular weight of 561.84 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-dimethoxyphenyl)pyrazole is sourced from PubChem (CID 19586241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).