N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C18H31N5O2S — CID 139456555

About N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 139456555) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 139456555
• Molecular Formula: C18H31N5O2S
• Molecular Weight: 381.55 g/mol
• Exact Mass: 381.22
• IUPAC Name: N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CCS(=O)(=O)N1CC=C(c2c(CN(C)CCNC)nn3c2CCC3)CC1
• InChI: InChI=1S/C18H31N5O2S/c1-4-26(24,25)22-11-7-15(8-12-22)18-16(14-21(3)13-9-19-2)20-23-10-5-6-17(18)23/h7,19H,4-6,8-14H2,1-3H3
• InChIKey: POGFEMYWUOLJLQ-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.55
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 139456555) is N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCS(=O)(=O)N1CC=C(c2c(CN(C)CCNC)nn3c2CCC3)CC1.

What is the InChIKey of N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is POGFEMYWUOLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-4-26(24,25)22-11-7-15(8-12-22)18-16(14-21(3)13-9-19-2)20-23-10-5-6-17(18)23/h7,19H,4-6,8-14H2,1-3H3.

What are the key properties of N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 381.55 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139456555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).