[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate

C25H26N6O2 — CID 135857294

IUPAC[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2nn(C)c(-c3nc4cc5c(cc4[nH]3)CNC5)c2OC(=O)N2CCCC2)cc1
InChIInChI=1S/C25H26N6O2/c1-15-5-7-16(8-6-15)21-23(33-25(32)31-9-3-4-10-31)22(30(2)29-21)24-27-19-11-17-13-26-14-18(17)12-20(19)28-24/h5-8,11-12,26H,3-4,9-10,13-14H2,1-2H3,(H,27,28)
InChIKeyUKJVZSGACYRSKL-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.14
Rot. Bonds3

About [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate

[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate (PubChem CID 135857294) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate
PubChem CID135857294
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2nn(C)c(-c3nc4cc5c(cc4[nH]3)CNC5)c2OC(=O)N2CCCC2)cc1
InChIInChI=1S/C25H26N6O2/c1-15-5-7-16(8-6-15)21-23(33-25(32)31-9-3-4-10-31)22(30(2)29-21)24-27-19-11-17-13-26-14-18(17)12-20(19)28-24/h5-8,11-12,26H,3-4,9-10,13-14H2,1-2H3,(H,27,28)
InChIKeyUKJVZSGACYRSKL-UHFFFAOYSA-N
XLogP4.14
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate (CID 135857294) is [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate is Cc1ccc(-c2nn(C)c(-c3nc4cc5c(cc4[nH]3)CNC5)c2OC(=O)N2CCCC2)cc1.
What is the InChIKey of [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate?
The InChIKey is UKJVZSGACYRSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-15-5-7-16(8-6-15)21-23(33-25(32)31-9-3-4-10-31)22(30(2)29-21)24-27-19-11-17-13-26-14-18(17)12-20(19)28-24/h5-8,11-12,26H,3-4,9-10,13-14H2,1-2H3,(H,27,28).
What are the key properties of [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate?
[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 135857294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).