2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile

C21H22N6O2S — CID 97401248

IUPAC2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile
SMILESCn1cc(-c2cnc3n2CCC32CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1
InChIInChI=1S/C21H22N6O2S/c1-25-15-17(13-24-25)18-14-23-20-21(8-11-27(18)20)6-9-26(10-7-21)30(28,29)19-5-3-2-4-16(19)12-22/h2-5,13-15H,6-11H2,1H3
InChIKeyHOGDXQVMUQLECX-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.28
Rot. Bonds3

About 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile

2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile (PubChem CID 97401248) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile
PubChem CID97401248
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile
SMILESCn1cc(-c2cnc3n2CCC32CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1
InChIInChI=1S/C21H22N6O2S/c1-25-15-17(13-24-25)18-14-23-20-21(8-11-27(18)20)6-9-26(10-7-21)30(28,29)19-5-3-2-4-16(19)12-22/h2-5,13-15H,6-11H2,1H3
InChIKeyHOGDXQVMUQLECX-UHFFFAOYSA-N
XLogP2.28
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile (CID 97401248) is 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile is Cn1cc(-c2cnc3n2CCC32CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile?
The InChIKey is HOGDXQVMUQLECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-25-15-17(13-24-25)18-14-23-20-21(8-11-27(18)20)6-9-26(10-7-21)30(28,29)19-5-3-2-4-16(19)12-22/h2-5,13-15H,6-11H2,1H3.
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile?
2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile has a molecular weight of 422.51 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]sulfonylbenzonitrile is sourced from PubChem (CID 97401248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).