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

C22H20BrFN2O3 — CID 58071683

IUPAC2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C(=O)Cc3ccc(Br)c(F)c3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H20BrFN2O3/c1-13-18(11-22(28)29)14(2)26(25-13)12-15-3-6-17(7-4-15)21(27)10-16-5-8-19(23)20(24)9-16/h3-9H,10-12H2,1-2H3,(H,28,29)
InChIKeyBFRWDKGRFPIONL-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.50
Rot. Bonds7

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

2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071683) has the molecular formula C22H20BrFN2O3 and a molecular weight of 459.32 g/mol. Its IUPAC name is 2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071683
Molecular FormulaC22H20BrFN2O3
Molecular Weight459.32 g/mol
Exact Mass458.06
IUPAC Name2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C(=O)Cc3ccc(Br)c(F)c3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H20BrFN2O3/c1-13-18(11-22(28)29)14(2)26(25-13)12-15-3-6-17(7-4-15)21(27)10-16-5-8-19(23)20(24)9-16/h3-9H,10-12H2,1-2H3,(H,28,29)
InChIKeyBFRWDKGRFPIONL-UHFFFAOYSA-N
XLogP4.50
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.50
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-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071683) is 2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(C(=O)Cc3ccc(Br)c(F)c3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is BFRWDKGRFPIONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O3/c1-13-18(11-22(28)29)14(2)26(25-13)12-15-3-6-17(7-4-15)21(27)10-16-5-8-19(23)20(24)9-16/h3-9H,10-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 459.32 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[2-(4-bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).