2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid

C19H17BrN2O3 — CID 23540652

IUPAC2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid
SMILESCCn1ccc(-c2cc(Br)ccc2OC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C19H17BrN2O3/c1-2-22-11-10-16(21-22)15-12-14(20)8-9-17(15)25-18(19(23)24)13-6-4-3-5-7-13/h3-12,18H,2H2,1H3,(H,23,24)
InChIKeyAFWSTHYITDUJJN-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.54
Rot. Bonds6

About 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid

2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid (PubChem CID 23540652) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid
PubChem CID23540652
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid
SMILESCCn1ccc(-c2cc(Br)ccc2OC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C19H17BrN2O3/c1-2-22-11-10-16(21-22)15-12-14(20)8-9-17(15)25-18(19(23)24)13-6-4-3-5-7-13/h3-12,18H,2H2,1H3,(H,23,24)
InChIKeyAFWSTHYITDUJJN-UHFFFAOYSA-N
XLogP4.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid (CID 23540652) is 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid is CCn1ccc(-c2cc(Br)ccc2OC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid?
The InChIKey is AFWSTHYITDUJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-22-11-10-16(21-22)15-12-14(20)8-9-17(15)25-18(19(23)24)13-6-4-3-5-7-13/h3-12,18H,2H2,1H3,(H,23,24).
What are the key properties of 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid?
2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid has a molecular weight of 401.26 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 23540652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).