5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one

C31H30BrN2OP — CID 169096926

IUPAC5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(CCCCP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C31H30BrN2OP/c32-36(28-18-7-2-8-19-28,29-20-9-3-10-21-29,30-22-11-4-12-23-30)24-14-13-15-26-25-31(35)34(33-26)27-16-5-1-6-17-27/h1-12,16-23,25,33H,13-15,24H2
InChIKeyOZLVHAGCMGUIJE-UHFFFAOYSA-N
MW557.47 g/mol
LogP6.33
Rot. Bonds9

About 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one

5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 169096926) has the molecular formula C31H30BrN2OP and a molecular weight of 557.47 g/mol. Its IUPAC name is 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID169096926
Molecular FormulaC31H30BrN2OP
Molecular Weight557.47 g/mol
Exact Mass556.13
IUPAC Name5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(CCCCP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C31H30BrN2OP/c32-36(28-18-7-2-8-19-28,29-20-9-3-10-21-29,30-22-11-4-12-23-30)24-14-13-15-26-25-31(35)34(33-26)27-16-5-1-6-17-27/h1-12,16-23,25,33H,13-15,24H2
InChIKeyOZLVHAGCMGUIJE-UHFFFAOYSA-N
XLogP6.33
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one (CID 169096926) is 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one is O=c1cc(CCCCP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]n1-c1ccccc1.
What is the InChIKey of 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is OZLVHAGCMGUIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN2OP/c32-36(28-18-7-2-8-19-28,29-20-9-3-10-21-29,30-22-11-4-12-23-30)24-14-13-15-26-25-31(35)34(33-26)27-16-5-1-6-17-27/h1-12,16-23,25,33H,13-15,24H2.
What are the key properties of 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one?
5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 557.47 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bromo(triphenyl)-λ5-phosphanyl]butyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 169096926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).