2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid

C17H13BrN2O2 — CID 14770004

IUPAC2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
InChIKeyHJPBMMFGHALHBV-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.93
Rot. Bonds4

About 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid

2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid (PubChem CID 14770004) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid
PubChem CID14770004
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
InChIKeyHJPBMMFGHALHBV-UHFFFAOYSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid (CID 14770004) is 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid is O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid?
The InChIKey is HJPBMMFGHALHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22).
What are the key properties of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid?
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid has a molecular weight of 357.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 14770004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).