3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid

C24H27N3O4 — CID 57396925

IUPAC3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid
SMILESCCCC(Oc1cnn(-c2ccccc2C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C24H27N3O4/c1-3-6-22(18-9-11-19(12-10-18)24(30)25-14-13-23(28)29)31-20-15-26-27(16-20)21-8-5-4-7-17(21)2/h4-5,7-12,15-16,22H,3,6,13-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyHBSDYCRTVGTKLE-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.31
Rot. Bonds10

About 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid (PubChem CID 57396925) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid
PubChem CID57396925
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid
SMILESCCCC(Oc1cnn(-c2ccccc2C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C24H27N3O4/c1-3-6-22(18-9-11-19(12-10-18)24(30)25-14-13-23(28)29)31-20-15-26-27(16-20)21-8-5-4-7-17(21)2/h4-5,7-12,15-16,22H,3,6,13-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyHBSDYCRTVGTKLE-UHFFFAOYSA-N
XLogP4.31
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137
[(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate
CID 142715745
3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085
2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid
CID 134265009
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid (CID 57396925) is 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid is CCCC(Oc1cnn(-c2ccccc2C)c1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid?
The InChIKey is HBSDYCRTVGTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-6-22(18-9-11-19(12-10-18)24(30)25-14-13-23(28)29)31-20-15-26-27(16-20)21-8-5-4-7-17(21)2/h4-5,7-12,15-16,22H,3,6,13-14H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid has a molecular weight of 421.50 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57396925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).