2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid

C23H17BrN2O2 — CID 20542703

IUPAC2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nn(-c2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C23H17BrN2O2/c24-18-11-13-19(14-12-18)26-23(17-9-5-2-6-10-17)20(15-21(27)28)22(25-26)16-7-3-1-4-8-16/h1-14H,15H2,(H,27,28)
InChIKeyAEOIVZRFYBLQDS-UHFFFAOYSA-N
MW433.31 g/mol
LogP5.60
Rot. Bonds5

About 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid

2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid (PubChem CID 20542703) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
PubChem CID20542703
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC Name2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nn(-c2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C23H17BrN2O2/c24-18-11-13-19(14-12-18)26-23(17-9-5-2-6-10-17)20(15-21(27)28)22(25-26)16-7-3-1-4-8-16/h1-14H,15H2,(H,27,28)
InChIKeyAEOIVZRFYBLQDS-UHFFFAOYSA-N
XLogP5.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid (CID 20542703) is 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid is O=C(O)Cc1c(-c2ccccc2)nn(-c2ccc(Br)cc2)c1-c1ccccc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid?
The InChIKey is AEOIVZRFYBLQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c24-18-11-13-19(14-12-18)26-23(17-9-5-2-6-10-17)20(15-21(27)28)22(25-26)16-7-3-1-4-8-16/h1-14H,15H2,(H,27,28).
What are the key properties of 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid?
2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid has a molecular weight of 433.31 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 20542703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).