[5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate

C18H12BrClF2N2O3 — CID 68639296

IUPAC[5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-c2cc(F)cc(Br)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H12BrClF2N2O3/c1-2-26-18(25)27-17-9-16(10-5-11(19)7-12(21)6-10)24(23-17)13-3-4-15(22)14(20)8-13/h3-9H,2H2,1H3
InChIKeyXLVQOFRXCYVEIM-UHFFFAOYSA-N
MW457.66 g/mol
LogP5.77
Rot. Bonds4

About [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate

[5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate (PubChem CID 68639296) has the molecular formula C18H12BrClF2N2O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate
PubChem CID68639296
Molecular FormulaC18H12BrClF2N2O3
Molecular Weight457.66 g/mol
Exact Mass455.97
IUPAC Name[5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-c2cc(F)cc(Br)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H12BrClF2N2O3/c1-2-26-18(25)27-17-9-16(10-5-11(19)7-12(21)6-10)24(23-17)13-3-4-15(22)14(20)8-13/h3-9H,2H2,1H3
InChIKeyXLVQOFRXCYVEIM-UHFFFAOYSA-N
XLogP5.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
CID 58277289
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate
CID 22309711
1-(3-chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)pyrazole
CID 118244564
1-[1-(3-chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 175269343
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155565445
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 155988289
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate?
The IUPAC name of [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate (CID 68639296) is [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate.
What is the SMILES notation for [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate?
The canonical SMILES for [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate is CCOC(=O)Oc1cc(-c2cc(F)cc(Br)c2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate?
The InChIKey is XLVQOFRXCYVEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF2N2O3/c1-2-26-18(25)27-17-9-16(10-5-11(19)7-12(21)6-10)24(23-17)13-3-4-15(22)14(20)8-13/h3-9H,2H2,1H3.
What are the key properties of [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate?
[5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate has a molecular weight of 457.66 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl] ethyl carbonate is sourced from PubChem (CID 68639296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).