3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid

C24H26FN5O3 — CID 144685474

IUPAC3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid
SMILESCCN1N=C(c2nc(-c3ccc(CNCCC(=O)O)cc3F)no2)CC1Cc1ccccc1
InChIInChI=1S/C24H26FN5O3/c1-2-30-18(12-16-6-4-3-5-7-16)14-21(28-30)24-27-23(29-33-24)19-9-8-17(13-20(19)25)15-26-11-10-22(31)32/h3-9,13,18,26H,2,10-12,14-15H2,1H3,(H,31,32)
InChIKeyDZKAHFWCUBYCTH-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.48
Rot. Bonds10

About 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid

3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid (PubChem CID 144685474) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid
PubChem CID144685474
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid
SMILESCCN1N=C(c2nc(-c3ccc(CNCCC(=O)O)cc3F)no2)CC1Cc1ccccc1
InChIInChI=1S/C24H26FN5O3/c1-2-30-18(12-16-6-4-3-5-7-16)14-21(28-30)24-27-23(29-33-24)19-9-8-17(13-20(19)25)15-26-11-10-22(31)32/h3-9,13,18,26H,2,10-12,14-15H2,1H3,(H,31,32)
InChIKeyDZKAHFWCUBYCTH-UHFFFAOYSA-N
XLogP3.48
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781724
3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781702
3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781771
3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid
CID 84753447
3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
CID 158315071
3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
CID 84753389
3-[[2-ethyl-4-[5-(2-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90347665
3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 118078820
2,2-difluoro-N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366519
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate
CID 18540190

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid (CID 144685474) is 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid is CCN1N=C(c2nc(-c3ccc(CNCCC(=O)O)cc3F)no2)CC1Cc1ccccc1.
What is the InChIKey of 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid?
The InChIKey is DZKAHFWCUBYCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-2-30-18(12-16-6-4-3-5-7-16)14-21(28-30)24-27-23(29-33-24)19-9-8-17(13-20(19)25)15-26-11-10-22(31)32/h3-9,13,18,26H,2,10-12,14-15H2,1H3,(H,31,32).
What are the key properties of 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid?
3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid has a molecular weight of 451.50 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(3-benzyl-2-ethyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]methylamino]propanoic acid is sourced from PubChem (CID 144685474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).