[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate

C23H23N6O5P — CID 170008529

IUPAC[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C23H23N6O5P/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)34-35(31,32)33/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26,30)(H2,31,32,33)
InChIKeyPVDUUOPNVMRVIT-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.40
Rot. Bonds8

About [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate

[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate (PubChem CID 170008529) has the molecular formula C23H23N6O5P and a molecular weight of 494.45 g/mol. Its IUPAC name is [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate
PubChem CID170008529
Molecular FormulaC23H23N6O5P
Molecular Weight494.45 g/mol
Exact Mass494.15
IUPAC Name[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C23H23N6O5P/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)34-35(31,32)33/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26,30)(H2,31,32,33)
InChIKeyPVDUUOPNVMRVIT-UHFFFAOYSA-N
XLogP3.40
TPSA155.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.40
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-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate (CID 170008529) is [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate?
The InChIKey is PVDUUOPNVMRVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N6O5P/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)34-35(31,32)33/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26,30)(H2,31,32,33).
What are the key properties of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate?
[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate has a molecular weight of 494.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 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]phenyl] dihydrogen phosphate is sourced from PubChem (CID 170008529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).