3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile

C26H25N3O2P2 — CID 166901311

IUPAC3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile
SMILESCc1ccc(COc2ccc(O)c(-c3n[nH]c(C(C)(P)P)c3-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C26H25N3O2P2/c1-16-6-8-17(9-7-16)15-31-20-10-11-22(30)21(13-20)24-23(25(29-28-24)26(2,32)33)19-5-3-4-18(12-19)14-27/h3-13,30H,15,32-33H2,1-2H3,(H,28,29)
InChIKeyCXDWBANXLBZUHB-UHFFFAOYSA-N
MW473.45 g/mol
LogP6.13
Rot. Bonds6

About 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile

3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile (PubChem CID 166901311) has the molecular formula C26H25N3O2P2 and a molecular weight of 473.45 g/mol. Its IUPAC name is 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile
PubChem CID166901311
Molecular FormulaC26H25N3O2P2
Molecular Weight473.45 g/mol
Exact Mass473.14
IUPAC Name3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile
SMILESCc1ccc(COc2ccc(O)c(-c3n[nH]c(C(C)(P)P)c3-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C26H25N3O2P2/c1-16-6-8-17(9-7-16)15-31-20-10-11-22(30)21(13-20)24-23(25(29-28-24)26(2,32)33)19-5-3-4-18(12-19)14-27/h3-13,30H,15,32-33H2,1-2H3,(H,28,29)
InChIKeyCXDWBANXLBZUHB-UHFFFAOYSA-N
XLogP6.13
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile (CID 166901311) is 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile is Cc1ccc(COc2ccc(O)c(-c3n[nH]c(C(C)(P)P)c3-c3cccc(C#N)c3)c2)cc1.
What is the InChIKey of 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is CXDWBANXLBZUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2P2/c1-16-6-8-17(9-7-16)15-31-20-10-11-22(30)21(13-20)24-23(25(29-28-24)26(2,32)33)19-5-3-4-18(12-19)14-27/h3-13,30H,15,32-33H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile?
3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 473.45 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 166901311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).