[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium

C23H22N6O4P+ — CID 170009664

IUPAC[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(O[P+](=O)O)cc1
InChIInChI=1S/C23H21N6O4P/c1-3-29-21(12-15(2)27-29)22(30)26-23-25-19-13-17(14-24)6-9-20(19)28(23)11-10-16-4-7-18(8-5-16)33-34(31)32/h4-9,12-13H,3,10-11H2,1-2H3,(H-,25,26,30,31,32)/p+1
InChIKeyWJKHDGNMIFQDFE-UHFFFAOYSA-O
MW477.44 g/mol
LogP3.96
Rot. Bonds8

About [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium

[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium (PubChem CID 170009664) has the molecular formula C23H22N6O4P+ and a molecular weight of 477.44 g/mol. Its IUPAC name is [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium
PubChem CID170009664
Molecular FormulaC23H22N6O4P+
Molecular Weight477.44 g/mol
Exact Mass477.14
IUPAC Name[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(O[P+](=O)O)cc1
InChIInChI=1S/C23H21N6O4P/c1-3-29-21(12-15(2)27-29)22(30)26-23-25-19-13-17(14-24)6-9-20(19)28(23)11-10-16-4-7-18(8-5-16)33-34(31)32/h4-9,12-13H,3,10-11H2,1-2H3,(H-,25,26,30,31,32)/p+1
InChIKeyWJKHDGNMIFQDFE-UHFFFAOYSA-O
XLogP3.96
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium?
The IUPAC name of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium (CID 170009664) is [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium is CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(O[P+](=O)O)cc1.
What is the InChIKey of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium?
The InChIKey is WJKHDGNMIFQDFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N6O4P/c1-3-29-21(12-15(2)27-29)22(30)26-23-25-19-13-17(14-24)6-9-20(19)28(23)11-10-16-4-7-18(8-5-16)33-34(31)32/h4-9,12-13H,3,10-11H2,1-2H3,(H-,25,26,30,31,32)/p+1.
What are the key properties of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium?
[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium has a molecular weight of 477.44 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 170009664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).