2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

C39H31N9O5S2 — CID 123526190

About 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 123526190) has the molecular formula C39H31N9O5S2 and a molecular weight of 769.87 g/mol. Its IUPAC name is 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
• PubChem CID: 123526190
• Molecular Formula: C39H31N9O5S2
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.19
• IUPAC Name: 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
• SMILES: COc1ccc(-c2c(C)c(-c3ccccc3)nn2-c2nc(C(=O)O)cs2)c(C)n1.Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cncnc1
• InChI: InChI=1S/C21H18N4O3S.C18H13N5O2S/c1-12-18(14-7-5-4-6-8-14)24-25(21-23-16(11-29-21)20(26)27)19(12)15-9-10-17(28-3)22-13(15)2;1-11-15(12-5-3-2-4-6-12)22-23(16(11)13-7-19-10-20-8-13)18-21-14(9-26-18)17(24)25/h4-11H,1-3H3,(H,26,27);2-10H,1H3,(H,24,25)
• InChIKey: OCXAYSUVRSFURV-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 183.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid (CID 123526190) is 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid is COc1ccc(-c2c(C)c(-c3ccccc3)nn2-c2nc(C(=O)O)cs2)c(C)n1.Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cncnc1.

What is the InChIKey of 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?

The InChIKey is OCXAYSUVRSFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S.C18H13N5O2S/c1-12-18(14-7-5-4-6-8-14)24-25(21-23-16(11-29-21)20(26)27)19(12)15-9-10-17(28-3)22-13(15)2;1-11-15(12-5-3-2-4-6-12)22-23(16(11)13-7-19-10-20-8-13)18-21-14(9-26-18)17(24)25/h4-11H,1-3H3,(H,26,27);2-10H,1H3,(H,24,25).

What are the key properties of 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?

2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 769.87 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123526190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).