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

C22H20N6O4P+ — CID 175439764

IUPAC[4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1Cc1ccc(O[P+](=O)O)cc1
InChIInChI=1S/C22H19N6O4P/c1-3-28-20(10-14(2)26-28)21(29)25-22-24-18-11-16(12-23)6-9-19(18)27(22)13-15-4-7-17(8-5-15)32-33(30)31/h4-11H,3,13H2,1-2H3,(H-,24,25,29,30,31)/p+1
InChIKeyIQELXKZSHXOQBS-UHFFFAOYSA-O
MW463.41 g/mol
LogP3.76
Rot. Bonds7

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

[4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium (PubChem CID 175439764) has the molecular formula C22H20N6O4P+ and a molecular weight of 463.41 g/mol. Its IUPAC name is [4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium
PubChem CID175439764
Molecular FormulaC22H20N6O4P+
Molecular Weight463.41 g/mol
Exact Mass463.13
IUPAC Name[4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1Cc1ccc(O[P+](=O)O)cc1
InChIInChI=1S/C22H19N6O4P/c1-3-28-20(10-14(2)26-28)21(29)25-22-24-18-11-16(12-23)6-9-19(18)27(22)13-15-4-7-17(8-5-15)32-33(30)31/h4-11H,3,13H2,1-2H3,(H-,24,25,29,30,31)/p+1
InChIKeyIQELXKZSHXOQBS-UHFFFAOYSA-O
XLogP3.76
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.76
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-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium?
The IUPAC name of [4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium (CID 175439764) is [4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium is CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1Cc1ccc(O[P+](=O)O)cc1.
What is the InChIKey of [4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium?
The InChIKey is IQELXKZSHXOQBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N6O4P/c1-3-28-20(10-14(2)26-28)21(29)25-22-24-18-11-16(12-23)6-9-19(18)27(22)13-15-4-7-17(8-5-15)32-33(30)31/h4-11H,3,13H2,1-2H3,(H-,24,25,29,30,31)/p+1.
What are the key properties of [4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium?
[4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium has a molecular weight of 463.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]phenoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 175439764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).