methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate

C23H16BrFN2O3 — CID 131954973

IUPACmethyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Oc3ccc(Br)cc3)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O3/c1-29-23(28)22-14-21(26-27(22)18-8-6-17(25)7-9-18)15-2-10-19(11-3-15)30-20-12-4-16(24)5-13-20/h2-14H,1H3
InChIKeyWHBPGCFWZRDCMX-UHFFFAOYSA-N
MW467.29 g/mol
LogP6.02
Rot. Bonds5

About methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate

methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate (PubChem CID 131954973) has the molecular formula C23H16BrFN2O3 and a molecular weight of 467.29 g/mol. Its IUPAC name is methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate
PubChem CID131954973
Molecular FormulaC23H16BrFN2O3
Molecular Weight467.29 g/mol
Exact Mass466.03
IUPAC Namemethyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Oc3ccc(Br)cc3)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O3/c1-29-23(28)22-14-21(26-27(22)18-8-6-17(25)7-9-18)15-2-10-19(11-3-15)30-20-12-4-16(24)5-13-20/h2-14H,1H3
InChIKeyWHBPGCFWZRDCMX-UHFFFAOYSA-N
XLogP6.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.29
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
CID 175820685
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
CID 11163130
[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42755348
3-(4-fluorophenyl)-N-(2-methoxyethyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 4558582
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3940824
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42755174
1,3-bis(4-fluorophenyl)-N-(4-methylphenyl)pyrazole-5-carboxamide
CID 4638093
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
CID 7328385
methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
1-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 5026916
ethyl 1-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
CID 2405026

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate (CID 131954973) is methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccc(Oc3ccc(Br)cc3)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate?
The InChIKey is WHBPGCFWZRDCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O3/c1-29-23(28)22-14-21(26-27(22)18-8-6-17(25)7-9-18)15-2-10-19(11-3-15)30-20-12-4-16(24)5-13-20/h2-14H,1H3.
What are the key properties of methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate?
methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate has a molecular weight of 467.29 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 131954973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).