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

C25H31N5O4P+ — CID 90347665

IUPAC3-[[2-ethyl-4-[5-(2-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESCCc1cc(-c2noc(C3=NN(CC)C(c4ccccc4)C3)n2)ccc1CNCCCO[P+](=O)O
InChIInChI=1S/C25H30N5O4P/c1-3-18-15-20(11-12-21(18)17-26-13-8-14-33-35(31)32)24-27-25(34-29-24)22-16-23(30(4-2)28-22)19-9-6-5-7-10-19/h5-7,9-12,15,23,26H,3-4,8,13-14,16-17H2,1-2H3/p+1
InChIKeyADYDZUUUIMEVAS-UHFFFAOYSA-O
MW496.53 g/mol
LogP4.62
Rot. Bonds12

About 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

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 (PubChem CID 90347665) has the molecular formula C25H31N5O4P+ and a molecular weight of 496.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[2-ethyl-4-[5-(2-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90347665
Molecular FormulaC25H31N5O4P+
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name3-[[2-ethyl-4-[5-(2-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESCCc1cc(-c2noc(C3=NN(CC)C(c4ccccc4)C3)n2)ccc1CNCCCO[P+](=O)O
InChIInChI=1S/C25H30N5O4P/c1-3-18-15-20(11-12-21(18)17-26-13-8-14-33-35(31)32)24-27-25(34-29-24)22-16-23(30(4-2)28-22)19-9-6-5-7-10-19/h5-7,9-12,15,23,26H,3-4,8,13-14,16-17H2,1-2H3/p+1
InChIKeyADYDZUUUIMEVAS-UHFFFAOYSA-O
XLogP4.62
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium
CID 90120408
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
N-[[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]methyl]-1-phenylmethanamine
CID 40542024
methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate
CID 69104446
3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781724
2-methoxy-N-[(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63771663
3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781771
N-[[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53172597
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
N-[[2-ethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 135326209
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
N-(3,4-dimethoxyphenyl)-2-[6-oxo-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,5-dihydropyridazin-1-yl]acetamide
CID 53367143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(-c2noc(C3=NN(CC)C(c4ccccc4)C3)n2)ccc1CNCCCO[P+](=O)O.
What is the InChIKey of 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?
The InChIKey is ADYDZUUUIMEVAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N5O4P/c1-3-18-15-20(11-12-21(18)17-26-13-8-14-33-35(31)32)24-27-25(34-29-24)22-16-23(30(4-2)28-22)19-9-6-5-7-10-19/h5-7,9-12,15,23,26H,3-4,8,13-14,16-17H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 496.53 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90347665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).