2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C24H24BrFN2O3 — CID 58071819

IUPAC2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)Cc3ccc(F)c(Br)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24BrFN2O3/c1-3-21-18(13-24(30)31)22(4-2)28(27-21)14-15-5-8-17(9-6-15)23(29)12-16-7-10-20(26)19(25)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,30,31)
InChIKeyUUTYABFHXMRPID-UHFFFAOYSA-N
MW487.37 g/mol
LogP5.01
Rot. Bonds9

About 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071819) has the molecular formula C24H24BrFN2O3 and a molecular weight of 487.37 g/mol. Its IUPAC name is 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071819
Molecular FormulaC24H24BrFN2O3
Molecular Weight487.37 g/mol
Exact Mass486.10
IUPAC Name2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)Cc3ccc(F)c(Br)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24BrFN2O3/c1-3-21-18(13-24(30)31)22(4-2)28(27-21)14-15-5-8-17(9-6-15)23(29)12-16-7-10-20(26)19(25)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,30,31)
InChIKeyUUTYABFHXMRPID-UHFFFAOYSA-N
XLogP5.01
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071819) is 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)Cc3ccc(F)c(Br)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is UUTYABFHXMRPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN2O3/c1-3-21-18(13-24(30)31)22(4-2)28(27-21)14-15-5-8-17(9-6-15)23(29)12-16-7-10-20(26)19(25)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 487.37 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[2-(3-bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).