1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid

C22H17BrN2O3S — CID 11317344

IUPAC1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccs2)n(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C22H17BrN2O3S/c23-17-8-9-20(28-14-15-5-2-1-3-6-15)16(11-17)13-25-19(21-7-4-10-29-21)12-18(24-25)22(26)27/h1-12H,13-14H2,(H,26,27)
InChIKeyRLKUZPFHZIJURC-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.70
Rot. Bonds7

About 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid

1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid (PubChem CID 11317344) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
PubChem CID11317344
Molecular FormulaC22H17BrN2O3S
Molecular Weight469.36 g/mol
Exact Mass468.01
IUPAC Name1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccs2)n(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C22H17BrN2O3S/c23-17-8-9-20(28-14-15-5-2-1-3-6-15)16(11-17)13-25-19(21-7-4-10-29-21)12-18(24-25)22(26)27/h1-12H,13-14H2,(H,26,27)
InChIKeyRLKUZPFHZIJURC-UHFFFAOYSA-N
XLogP5.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid (CID 11317344) is 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cccs2)n(Cc2cc(Br)ccc2OCc2ccccc2)n1.
What is the InChIKey of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid?
The InChIKey is RLKUZPFHZIJURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c23-17-8-9-20(28-14-15-5-2-1-3-6-15)16(11-17)13-25-19(21-7-4-10-29-21)12-18(24-25)22(26)27/h1-12H,13-14H2,(H,26,27).
What are the key properties of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid?
1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid has a molecular weight of 469.36 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11317344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).