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

C24H19BrN2O2 — CID 20542788

IUPAC2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C24H19BrN2O2/c25-20-13-11-17(12-14-20)16-27-24(19-9-5-2-6-10-19)21(15-22(28)29)23(26-27)18-7-3-1-4-8-18/h1-14H,15-16H2,(H,28,29)
InChIKeyGHYUGHRKVILBDA-UHFFFAOYSA-N
MW447.33 g/mol
LogP5.66
Rot. Bonds6

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

2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid (PubChem CID 20542788) has the molecular formula C24H19BrN2O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
PubChem CID20542788
Molecular FormulaC24H19BrN2O2
Molecular Weight447.33 g/mol
Exact Mass446.06
IUPAC Name2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C24H19BrN2O2/c25-20-13-11-17(12-14-20)16-27-24(19-9-5-2-6-10-19)21(15-22(28)29)23(26-27)18-7-3-1-4-8-18/h1-14H,15-16H2,(H,28,29)
InChIKeyGHYUGHRKVILBDA-UHFFFAOYSA-N
XLogP5.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 55.66
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)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid (CID 20542788) is 2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid is O=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(Br)cc2)c1-c1ccccc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid?
The InChIKey is GHYUGHRKVILBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O2/c25-20-13-11-17(12-14-20)16-27-24(19-9-5-2-6-10-19)21(15-22(28)29)23(26-27)18-7-3-1-4-8-18/h1-14H,15-16H2,(H,28,29).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid?
2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid has a molecular weight of 447.33 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]-3,5-diphenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 20542788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).