N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid

C23H25N7O4S — CID 122638764

About N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid

N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid (PubChem CID 122638764) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid
• PubChem CID: 122638764
• Molecular Formula: C23H25N7O4S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid
• SMILES: CCO[C@@H]1CC[C@H](n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.O=CO
• InChI: InChI=1S/C22H23N7O2S.CH2O2/c1-2-31-16-7-6-15(9-16)29-12-18(20(28-29)17-5-3-4-8-23-17)26-21(30)19-13-32-22(27-19)14-10-24-25-11-14;2-1-3/h3-5,8,10-13,15-16H,2,6-7,9H2,1H3,(H,24,25)(H,26,30);1H,(H,2,3)/t15-,16+;/m0./s1
• InChIKey: YYFBPFXCWGXKLJ-IDVLALEDSA-N
• XLogP: 3.87
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid (CID 122638764) is N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid.

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

The canonical SMILES for N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid is CCO[C@@H]1CC[C@H](n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.O=CO.

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

The InChIKey is YYFBPFXCWGXKLJ-IDVLALEDSA-N. The full InChI is InChI=1S/C22H23N7O2S.CH2O2/c1-2-31-16-7-6-15(9-16)29-12-18(20(28-29)17-5-3-4-8-23-17)26-21(30)19-13-32-22(27-19)14-10-24-25-11-14;2-1-3/h3-5,8,10-13,15-16H,2,6-7,9H2,1H3,(H,24,25)(H,26,30);1H,(H,2,3)/t15-,16+;/m0./s1.

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

N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid has a molecular weight of 495.57 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,3R)-3-ethoxycyclopentyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid is sourced from PubChem (CID 122638764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).