4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid

C20H21N9O3S — CID 138657244

About 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid

4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid (PubChem CID 138657244) has the molecular formula C20H21N9O3S and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid.

Molecular Properties

• Compound Name: 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid
• PubChem CID: 138657244
• Molecular Formula: C20H21N9O3S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.15
• IUPAC Name: 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid
• SMILES: Cc1ccc(-n2nc(N3CCN(S(=O)O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
• InChI: InChI=1S/C20H21N9O3S/c1-14-3-4-16(22-12-14)29-17(11-18(25-29)26-7-9-27(10-8-26)33(31)32)24-20(30)15-13-23-28-6-2-5-21-19(15)28/h2-6,11-13H,7-10H2,1H3,(H,24,30)(H,31,32)
• InChIKey: OVRNEJXEYYFCPK-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 133.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid?

The IUPAC name of 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid (CID 138657244) is 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid.

What is the SMILES notation for 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid?

The canonical SMILES for 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid is Cc1ccc(-n2nc(N3CCN(S(=O)O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1.

What is the InChIKey of 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid?

The InChIKey is OVRNEJXEYYFCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O3S/c1-14-3-4-16(22-12-14)29-17(11-18(25-29)26-7-9-27(10-8-26)33(31)32)24-20(30)15-13-23-28-6-2-5-21-19(15)28/h2-6,11-13H,7-10H2,1H3,(H,24,30)(H,31,32).

What are the key properties of 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid?

4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid has a molecular weight of 467.52 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid is sourced from PubChem (CID 138657244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).