N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide

C31H36N6O2S — CID 4311858

About N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide

N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide (PubChem CID 4311858) has the molecular formula C31H36N6O2S and a molecular weight of 556.74 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide
• PubChem CID: 4311858
• Molecular Formula: C31H36N6O2S
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.26
• IUPAC Name: N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide
• SMILES: CCc1ccc(NC(=O)N2CCN(C(=O)c3cnn(-c4nc(-c5ccc(C)cc5)cs4)c3C(C)C)CC2C)cc1
• InChI: InChI=1S/C31H36N6O2S/c1-6-23-9-13-25(14-10-23)33-30(39)36-16-15-35(18-22(36)5)29(38)26-17-32-37(28(26)20(2)3)31-34-27(19-40-31)24-11-7-21(4)8-12-24/h7-14,17,19-20,22H,6,15-16,18H2,1-5H3,(H,33,39)
• InChIKey: JKQNMBABCLYJER-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide?

The IUPAC name of N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide (CID 4311858) is N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide?

The canonical SMILES for N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide is CCc1ccc(NC(=O)N2CCN(C(=O)c3cnn(-c4nc(-c5ccc(C)cc5)cs4)c3C(C)C)CC2C)cc1.

What is the InChIKey of N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide?

The InChIKey is JKQNMBABCLYJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2S/c1-6-23-9-13-25(14-10-23)33-30(39)36-16-15-35(18-22(36)5)29(38)26-17-32-37(28(26)20(2)3)31-34-27(19-40-31)24-11-7-21(4)8-12-24/h7-14,17,19-20,22H,6,15-16,18H2,1-5H3,(H,33,39).

What are the key properties of N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide?

N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide has a molecular weight of 556.74 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-methyl-4-[1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 4311858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).