2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol

C22H17BrN2O3 — CID 2009660

IUPAC2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol
SMILESOc1cc(OCc2ccccc2)ccc1-c1[nH]ncc1Oc1ccccc1Br
InChIInChI=1S/C22H17BrN2O3/c23-18-8-4-5-9-20(18)28-21-13-24-25-22(21)17-11-10-16(12-19(17)26)27-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,24,25)
InChIKeyGTOAQSSQIDAKDG-UHFFFAOYSA-N
MW437.29 g/mol
LogP5.92
Rot. Bonds6

About 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol

2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol (PubChem CID 2009660) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol.

Molecular Properties

Compound Name2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol
PubChem CID2009660
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol
SMILESOc1cc(OCc2ccccc2)ccc1-c1[nH]ncc1Oc1ccccc1Br
InChIInChI=1S/C22H17BrN2O3/c23-18-8-4-5-9-20(18)28-21-13-24-25-22(21)17-11-10-16(12-19(17)26)27-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,24,25)
InChIKeyGTOAQSSQIDAKDG-UHFFFAOYSA-N
XLogP5.92
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol?
The IUPAC name of 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol (CID 2009660) is 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol.
What is the SMILES notation for 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol?
The canonical SMILES for 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol is Oc1cc(OCc2ccccc2)ccc1-c1[nH]ncc1Oc1ccccc1Br.
What is the InChIKey of 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol?
The InChIKey is GTOAQSSQIDAKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c23-18-8-4-5-9-20(18)28-21-13-24-25-22(21)17-11-10-16(12-19(17)26)27-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,24,25).
What are the key properties of 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol?
2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol has a molecular weight of 437.29 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenoxy)-1H-pyrazol-5-yl]-5-phenylmethoxyphenol is sourced from PubChem (CID 2009660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).