1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole

C28H25Cl2FN2O3 — CID 11180042

IUPAC1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(Cl)c(Cl)c4)n3)c2)CCOCC1
InChIInChI=1S/C28H25Cl2FN2O3/c1-34-28(9-11-35-12-10-28)20-13-21(31)15-24(14-20)36-18-22-16-27(19-5-3-2-4-6-19)33(32-22)23-7-8-25(29)26(30)17-23/h2-8,13-17H,9-12,18H2,1H3
InChIKeyGSMXOCMZRAYWSV-UHFFFAOYSA-N
MW527.42 g/mol
LogP7.22
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole

1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole (PubChem CID 11180042) has the molecular formula C28H25Cl2FN2O3 and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole
PubChem CID11180042
Molecular FormulaC28H25Cl2FN2O3
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Name1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(Cl)c(Cl)c4)n3)c2)CCOCC1
InChIInChI=1S/C28H25Cl2FN2O3/c1-34-28(9-11-35-12-10-28)20-13-21(31)15-24(14-20)36-18-22-16-27(19-5-3-2-4-6-19)33(32-22)23-7-8-25(29)26(30)17-23/h2-8,13-17H,9-12,18H2,1H3
InChIKeyGSMXOCMZRAYWSV-UHFFFAOYSA-N
XLogP7.22
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole
CID 11156027
1-(4-trifluoromethoxyphenyl)-3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11261258
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1-(4-methylphenyl)-5-phenyl-1H-pyrazole
CID 11317417
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1-(3,4-dimethylphenyl)-5-phenyl-1H-pyrazole
CID 11329239
1-(4-chlorophenyl)-3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11340857
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1-(4-fluorophenyl)-5-phenyl-1H-pyrazole
CID 11442938
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1,5-diphenyl-1H-pyrazole
CID 11487950
1-(4-Chlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole
CID 178419555
1-(3-Chlorophenyl)-3,5-bis[3-(difluoromethoxy)phenyl]pyrazole
CID 19586959
1-(3-Chloro-4-methylphenyl)-3,5-bis[3-(difluoromethoxy)phenyl]pyrazole
CID 19587274
1-(4-Chlorophenyl)-3,5-bis[3-(difluoromethoxy)phenyl]pyrazole
CID 19587302
4-[5-(4-Chlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]pyrazol-1-yl]benzenesulfonamide
CID 12986124

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole (CID 11180042) is 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole is COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(Cl)c(Cl)c4)n3)c2)CCOCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole?
The InChIKey is GSMXOCMZRAYWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O3/c1-34-28(9-11-35-12-10-28)20-13-21(31)15-24(14-20)36-18-22-16-27(19-5-3-2-4-6-19)33(32-22)23-7-8-25(29)26(30)17-23/h2-8,13-17H,9-12,18H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole?
1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole has a molecular weight of 527.42 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazole is sourced from PubChem (CID 11180042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).