hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium

C22H23N5O4P+ — CID 90347806

IUPAChydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium
SMILESCn1nc(-c2nc(-c3ccc(CNCCCO[P+](=O)O)cc3)no2)cc1-c1ccccc1
InChIInChI=1S/C22H22N5O4P/c1-27-20(17-6-3-2-4-7-17)14-19(25-27)22-24-21(26-31-22)18-10-8-16(9-11-18)15-23-12-5-13-30-32(28)29/h2-4,6-11,14,23H,5,12-13,15H2,1H3/p+1
InChIKeyUHYLMUWFDSJIIP-UHFFFAOYSA-O
MW452.43 g/mol
LogP3.95
Rot. Bonds10

About hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium

hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium (PubChem CID 90347806) has the molecular formula C22H23N5O4P+ and a molecular weight of 452.43 g/mol. Its IUPAC name is hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium
PubChem CID90347806
Molecular FormulaC22H23N5O4P+
Molecular Weight452.43 g/mol
Exact Mass452.15
IUPAC Namehydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium
SMILESCn1nc(-c2nc(-c3ccc(CNCCCO[P+](=O)O)cc3)no2)cc1-c1ccccc1
InChIInChI=1S/C22H22N5O4P/c1-27-20(17-6-3-2-4-7-17)14-19(25-27)22-24-21(26-31-22)18-10-8-16(9-11-18)15-23-12-5-13-30-32(28)29/h2-4,6-11,14,23H,5,12-13,15H2,1H3/p+1
InChIKeyUHYLMUWFDSJIIP-UHFFFAOYSA-O
XLogP3.95
TPSA115.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium?
The IUPAC name of hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium (CID 90347806) is hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium.
What is the SMILES notation for hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium?
The canonical SMILES for hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium is Cn1nc(-c2nc(-c3ccc(CNCCCO[P+](=O)O)cc3)no2)cc1-c1ccccc1.
What is the InChIKey of hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium?
The InChIKey is UHYLMUWFDSJIIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N5O4P/c1-27-20(17-6-3-2-4-7-17)14-19(25-27)22-24-21(26-31-22)18-10-8-16(9-11-18)15-23-12-5-13-30-32(28)29/h2-4,6-11,14,23H,5,12-13,15H2,1H3/p+1.
What are the key properties of hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium?
hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium has a molecular weight of 452.43 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium is sourced from PubChem (CID 90347806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).