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

C25H28N6O2 — CID 135857292

IUPAC[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2ccc(C)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C25H28N6O2/c1-5-31(6-2)25(32)33-23-21(16-9-7-15(3)8-10-16)29-30(4)22(23)24-27-19-11-17-13-26-14-18(17)12-20(19)28-24/h7-12,26H,5-6,13-14H2,1-4H3,(H,27,28)
InChIKeyGMEXPQJTVNZIIT-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.38
Rot. Bonds5

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

[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate (PubChem CID 135857292) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 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] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
PubChem CID135857292
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2ccc(C)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C25H28N6O2/c1-5-31(6-2)25(32)33-23-21(16-9-7-15(3)8-10-16)29-30(4)22(23)24-27-19-11-17-13-26-14-18(17)12-20(19)28-24/h7-12,26H,5-6,13-14H2,1-4H3,(H,27,28)
InChIKeyGMEXPQJTVNZIIT-UHFFFAOYSA-N
XLogP4.38
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.38
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] N,N-diethylcarbamate?
The IUPAC name of [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate (CID 135857292) is [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate.
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] N,N-diethylcarbamate?
The canonical SMILES for [1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c(-c2ccc(C)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3.
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] N,N-diethylcarbamate?
The InChIKey is GMEXPQJTVNZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-5-31(6-2)25(32)33-23-21(16-9-7-15(3)8-10-16)29-30(4)22(23)24-27-19-11-17-13-26-14-18(17)12-20(19)28-24/h7-12,26H,5-6,13-14H2,1-4H3,(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] N,N-diethylcarbamate?
[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate has a molecular weight of 444.54 g/mol, XLogP of 4.38, 5 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] N,N-diethylcarbamate is sourced from PubChem (CID 135857292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).