2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid

C18H12Br2N2O4 — CID 11547484

IUPAC2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H12Br2N2O4/c19-12-1-4-14(5-2-12)22-9-11(8-21-22)18(25)15-7-13(20)3-6-16(15)26-10-17(23)24/h1-9H,10H2,(H,23,24)
InChIKeyLSZGCUUCQQKNOA-UHFFFAOYSA-N
MW480.11 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid

2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid (PubChem CID 11547484) has the molecular formula C18H12Br2N2O4 and a molecular weight of 480.11 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
PubChem CID11547484
Molecular FormulaC18H12Br2N2O4
Molecular Weight480.11 g/mol
Exact Mass477.92
IUPAC Name2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H12Br2N2O4/c19-12-1-4-14(5-2-12)22-9-11(8-21-22)18(25)15-7-13(20)3-6-16(15)26-10-17(23)24/h1-9H,10H2,(H,23,24)
InChIKeyLSZGCUUCQQKNOA-UHFFFAOYSA-N
XLogP4.09
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.11
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid (CID 11547484) is 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The InChIKey is LSZGCUUCQQKNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2N2O4/c19-12-1-4-14(5-2-12)22-9-11(8-21-22)18(25)15-7-13(20)3-6-16(15)26-10-17(23)24/h1-9H,10H2,(H,23,24).
What are the key properties of 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid has a molecular weight of 480.11 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(4-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 11547484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).