(2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid

C25H19BrN2O5 — CID 11677826

IUPAC(2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C25H19BrN2O5/c1-16(25(30)31)32-22-12-11-18(26)13-20(22)24(29)17-14-27-28(15-17)21-9-5-6-10-23(21)33-19-7-3-2-4-8-19/h2-16H,1H3,(H,30,31)/t16-/m0/s1
InChIKeyYTAHAXUTKQQUKM-INIZCTEOSA-N
MW507.34 g/mol
LogP5.51
Rot. Bonds8

About (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid

(2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid (PubChem CID 11677826) has the molecular formula C25H19BrN2O5 and a molecular weight of 507.34 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid
PubChem CID11677826
Molecular FormulaC25H19BrN2O5
Molecular Weight507.34 g/mol
Exact Mass506.05
IUPAC Name(2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C25H19BrN2O5/c1-16(25(30)31)32-22-12-11-18(26)13-20(22)24(29)17-14-27-28(15-17)21-9-5-6-10-23(21)33-19-7-3-2-4-8-19/h2-16H,1H3,(H,30,31)/t16-/m0/s1
InChIKeyYTAHAXUTKQQUKM-INIZCTEOSA-N
XLogP5.51
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[1-(2-bromophenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 11511330
4-bromo-2-[1-(4-bromophenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 11547484
4-bromo-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 11647012
4-bromo-2-[1-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 11704767
ethyl 4-bromo-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetate
CID 13507348
4-bromo-2-[1-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 44417446
4-bromo-2-[1-(3-bromophenyl)-1H-pyrazole-4-carbonyl]phenoxyacetic acid
CID 44417453
2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417459
4-fluoro-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417460
4-methyl-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417462
4-methoxy-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417463
3-(1-phenyl-1H-pyrazole-4-carbonyl)biphenyl-4-yloxyacetic acid
CID 44417467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid (CID 11677826) is (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid?
The InChIKey is YTAHAXUTKQQUKM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H19BrN2O5/c1-16(25(30)31)32-22-12-11-18(26)13-20(22)24(29)17-14-27-28(15-17)21-9-5-6-10-23(21)33-19-7-3-2-4-8-19/h2-16H,1H3,(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid?
(2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid has a molecular weight of 507.34 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid is sourced from PubChem (CID 11677826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).