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

C23H24N6O5P+ — CID 175439769

IUPAC[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCc1ccc(O[P+](=O)O)cc1
InChIInChI=1S/C23H23N6O5P/c1-3-29-20(12-14(2)27-29)22(31)26-23-25-18-13-16(21(24)30)6-9-19(18)28(23)11-10-15-4-7-17(8-5-15)34-35(32)33/h4-9,12-13H,3,10-11H2,1-2H3,(H3-,24,25,26,30,31,32,33)/p+1
InChIKeyQRSZXUOMLHAUPL-UHFFFAOYSA-O
MW495.46 g/mol
LogP3.18
Rot. Bonds9

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

[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium (PubChem CID 175439769) has the molecular formula C23H24N6O5P+ and a molecular weight of 495.46 g/mol. Its IUPAC name is [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium
PubChem CID175439769
Molecular FormulaC23H24N6O5P+
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCc1ccc(O[P+](=O)O)cc1
InChIInChI=1S/C23H23N6O5P/c1-3-29-20(12-14(2)27-29)22(31)26-23-25-18-13-16(21(24)30)6-9-19(18)28(23)11-10-15-4-7-17(8-5-15)34-35(32)33/h4-9,12-13H,3,10-11H2,1-2H3,(H3-,24,25,26,30,31,32,33)/p+1
InChIKeyQRSZXUOMLHAUPL-UHFFFAOYSA-O
XLogP3.18
TPSA154.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
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-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium?
The IUPAC name of [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium (CID 175439769) is [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCc1ccc(O[P+](=O)O)cc1.
What is the InChIKey of [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium?
The InChIKey is QRSZXUOMLHAUPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N6O5P/c1-3-29-20(12-14(2)27-29)22(31)26-23-25-18-13-16(21(24)30)6-9-19(18)28(23)11-10-15-4-7-17(8-5-15)34-35(32)33/h4-9,12-13H,3,10-11H2,1-2H3,(H3-,24,25,26,30,31,32,33)/p+1.
What are the key properties of [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium?
[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium has a molecular weight of 495.46 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 175439769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).