N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H31F2N8O2+ — CID 159882242

About N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159882242) has the molecular formula C23H31F2N8O2+ and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 159882242
• Molecular Formula: C23H31F2N8O2+
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.25
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(c2ccn3ncc(C(=O)NC4C=[N+](C5CCC(CO)CC5)N=C4C(F)F)c3n2)CC1
• InChI: InChI=1S/C23H30F2N8O2/c1-30-8-10-31(11-9-30)19-6-7-32-22(28-19)17(12-26-32)23(35)27-18-13-33(29-20(18)21(24)25)16-4-2-15(14-34)3-5-16/h6-7,12-13,15-16,18,21,34H,2-5,8-11,14H2,1H3/p+1
• InChIKey: DNAIWUVXSWNIOK-UHFFFAOYSA-O
• XLogP: 0.85
• TPSA: 101.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159882242) is N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(c2ccn3ncc(C(=O)NC4C=[N+](C5CCC(CO)CC5)N=C4C(F)F)c3n2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DNAIWUVXSWNIOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30F2N8O2/c1-30-8-10-31(11-9-30)19-6-7-32-22(28-19)17(12-26-32)23(35)27-18-13-33(29-20(18)21(24)25)16-4-2-15(14-34)3-5-16/h6-7,12-13,15-16,18,21,34H,2-5,8-11,14H2,1H3/p+1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]-4H-pyrazol-1-ium-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159882242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).