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

C31H32N6O3S — CID 136988246

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

[1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate (PubChem CID 136988246) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is [1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-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-(4-methylsulfinylphenyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
• PubChem CID: 136988246
• Molecular Formula: C31H32N6O3S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.23
• IUPAC Name: [1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
• SMILES: CCN(CC)C(=O)Oc1c(-c2ccc(-c3ccc(S(C)=O)cc3)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3
• InChI: InChI=1S/C31H32N6O3S/c1-5-37(6-2)31(38)40-29-27(21-9-7-19(8-10-21)20-11-13-24(14-12-20)41(4)39)35-36(3)28(29)30-33-25-15-22-17-32-18-23(22)16-26(25)34-30/h7-16,32H,5-6,17-18H2,1-4H3,(H,33,34)
• InChIKey: NWQDTBXZIIPCAT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-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-(4-methylsulfinylphenyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate (CID 136988246) is [1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-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-(4-methylsulfinylphenyl)phenyl]-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-(4-methylsulfinylphenyl)phenyl]-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(-c3ccc(S(C)=O)cc3)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3.

What is the InChIKey of [1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate?

The InChIKey is NWQDTBXZIIPCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-5-37(6-2)31(38)40-29-27(21-9-7-19(8-10-21)20-11-13-24(14-12-20)41(4)39)35-36(3)28(29)30-33-25-15-22-17-32-18-23(22)16-26(25)34-30/h7-16,32H,5-6,17-18H2,1-4H3,(H,33,34).

What are the key properties of [1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate?

[1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate has a molecular weight of 568.70 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-3-[4-(4-methylsulfinylphenyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 136988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).