N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide

C21H24N7OS+ — CID 173086997

About N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide

N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide (PubChem CID 173086997) has the molecular formula C21H24N7OS+ and a molecular weight of 422.54 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide
• PubChem CID: 173086997
• Molecular Formula: C21H24N7OS+
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.18
• IUPAC Name: N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide
• SMILES: Cc1cc(NC2=CN(Sc3cccc(CC(=O)NC4CC4)c3)CC3=NC=C[NH+]23)n[nH]1
• InChI: InChI=1S/C21H23N7OS/c1-14-9-18(26-25-14)24-20-13-27(12-19-22-7-8-28(19)20)30-17-4-2-3-15(10-17)11-21(29)23-16-5-6-16/h2-4,7-10,13,16H,5-6,11-12H2,1H3,(H,23,29)(H2,24,25,26)/p+1
• InChIKey: AWVRHTAZKJHQKY-UHFFFAOYSA-O
• XLogP: 1.54
• TPSA: 89.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide?

The IUPAC name of N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide (CID 173086997) is N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide.

What is the SMILES notation for N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide?

The canonical SMILES for N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide is Cc1cc(NC2=CN(Sc3cccc(CC(=O)NC4CC4)c3)CC3=NC=C[NH+]23)n[nH]1.

What is the InChIKey of N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide?

The InChIKey is AWVRHTAZKJHQKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N7OS/c1-14-9-18(26-25-14)24-20-13-27(12-19-22-7-8-28(19)20)30-17-4-2-3-15(10-17)11-21(29)23-16-5-6-16/h2-4,7-10,13,16H,5-6,11-12H2,1H3,(H,23,29)(H2,24,25,26)/p+1.

What are the key properties of N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide?

N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide has a molecular weight of 422.54 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[3-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 173086997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).