formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C21H21N7O5S — CID 122638719

About formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 122638719) has the molecular formula C21H21N7O5S and a molecular weight of 483.51 g/mol. Its IUPAC name is formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 122638719
• Molecular Formula: C21H21N7O5S
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.13
• IUPAC Name: formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1cn(CC2(CO)COC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=CO
• InChI: InChI=1S/C20H19N7O3S.CH2O2/c28-10-20(11-30-12-20)9-27-7-15(17(26-27)14-3-1-2-4-21-14)24-18(29)16-8-31-19(25-16)13-5-22-23-6-13;2-1-3/h1-8,28H,9-12H2,(H,22,23)(H,24,29);1H,(H,2,3)
• InChIKey: KEUDLZPAIRTRCZ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 168.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 122638719) is formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1cn(CC2(CO)COC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=CO.

What is the InChIKey of formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is KEUDLZPAIRTRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S.CH2O2/c28-10-20(11-30-12-20)9-27-7-15(17(26-27)14-3-1-2-4-21-14)24-18(29)16-8-31-19(25-16)13-5-22-23-6-13;2-1-3/h1-8,28H,9-12H2,(H,22,23)(H,24,29);1H,(H,2,3).

What are the key properties of formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 483.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).