4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole

C23H17BrF2N2O — CID 17025533

IUPAC4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole
SMILESCOc1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrF2N2O/c1-29-20-4-2-3-15(13-20)14-28-23(17-7-11-19(26)12-8-17)21(24)22(27-28)16-5-9-18(25)10-6-16/h2-13H,14H2,1H3
InChIKeyARPBYGZNXQFYNN-UHFFFAOYSA-N
MW455.30 g/mol
LogP6.31
Rot. Bonds5

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

4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole (PubChem CID 17025533) has the molecular formula C23H17BrF2N2O and a molecular weight of 455.30 g/mol. Its IUPAC name is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole
PubChem CID17025533
Molecular FormulaC23H17BrF2N2O
Molecular Weight455.30 g/mol
Exact Mass454.05
IUPAC Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole
SMILESCOc1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrF2N2O/c1-29-20-4-2-3-15(13-20)14-28-23(17-7-11-19(26)12-8-17)21(24)22(27-28)16-5-9-18(25)10-6-16/h2-13H,14H2,1H3
InChIKeyARPBYGZNXQFYNN-UHFFFAOYSA-N
XLogP6.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Fluorophenyl)-2-[(3-methoxyphenyl)methyl]-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168296108
1-[1-[(2,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533024
1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533027
5-(3-Methoxyphenyl)-1-methyl-3-phenylpyrazole
CID 44451823
1-[1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533081
5-(2,6-difluorostyryl)-1-(4-methoxybenzyl)-3-methyl-1H-pyrazole
CID 44626356
4-[2-(4-Bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazole
CID 118708200
3-(3,4-Dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5-phenylpyrazole
CID 177651639
1-Benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole
CID 66881156
N-{(E)-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-methoxyaniline
CID 1079582
2-[(3-Methoxyphenyl)methyl]-6-(1-methyl-3,5-diphenylpyrazol-4-yl)pyridazin-3-one
CID 9846503
5-(2-Bromo-4-fluorophenyl)-1-(4-methoxyphenyl)pyrazole
CID 44632830

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole (CID 17025533) is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole is COc1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1.
What is the InChIKey of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole?
The InChIKey is ARPBYGZNXQFYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2N2O/c1-29-20-4-2-3-15(13-20)14-28-23(17-7-11-19(26)12-8-17)21(24)22(27-28)16-5-9-18(25)10-6-16/h2-13H,14H2,1H3.
What are the key properties of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole?
4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole has a molecular weight of 455.30 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 17025533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).