ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate

C23H22N5O3+ — CID 135988848

IUPACethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate
SMILESCCOC(=O)[N+]1=Cc2cc3nc(-c4c(O)c(-c5ccc(C)cc5)nn4C)[nH]c3cc2C1
InChIInChI=1S/C23H21N5O3/c1-4-31-23(30)28-11-15-9-17-18(10-16(15)12-28)25-22(24-17)20-21(29)19(26-27(20)3)14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,24,29)/p+1
InChIKeyZGTIONUYRZLQDP-UHFFFAOYSA-O
MW416.46 g/mol
LogP3.75
Rot. Bonds3

About ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate

ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate (PubChem CID 135988848) has the molecular formula C23H22N5O3+ and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate
PubChem CID135988848
Molecular FormulaC23H22N5O3+
Molecular Weight416.46 g/mol
Exact Mass416.17
IUPAC Nameethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate
SMILESCCOC(=O)[N+]1=Cc2cc3nc(-c4c(O)c(-c5ccc(C)cc5)nn4C)[nH]c3cc2C1
InChIInChI=1S/C23H21N5O3/c1-4-31-23(30)28-11-15-9-17-18(10-16(15)12-28)25-22(24-17)20-21(29)19(26-27(20)3)14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,24,29)/p+1
InChIKeyZGTIONUYRZLQDP-UHFFFAOYSA-O
XLogP3.75
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate?
The IUPAC name of ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate (CID 135988848) is ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate?
The canonical SMILES for ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate is CCOC(=O)[N+]1=Cc2cc3nc(-c4c(O)c(-c5ccc(C)cc5)nn4C)[nH]c3cc2C1.
What is the InChIKey of ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate?
The InChIKey is ZGTIONUYRZLQDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N5O3/c1-4-31-23(30)28-11-15-9-17-18(10-16(15)12-28)25-22(24-17)20-21(29)19(26-27(20)3)14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,24,29)/p+1.
What are the key properties of ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate?
ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate is sourced from PubChem (CID 135988848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).