N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

C25H26N4O3S — CID 45498891

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (PubChem CID 45498891) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
• PubChem CID: 45498891
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cc(-c3sc(-c4ccc(C)cc4)nc3C)[nH]n2)cc1OC
• InChI: InChI=1S/C25H26N4O3S/c1-15-5-8-18(9-6-15)25-27-16(2)23(33-25)19-14-20(29-28-19)24(30)26-12-11-17-7-10-21(31-3)22(13-17)32-4/h5-10,13-14H,11-12H2,1-4H3,(H,26,30)(H,28,29)
• InChIKey: ZIRYQHSNCQNCLA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (CID 45498891) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3sc(-c4ccc(C)cc4)nc3C)[nH]n2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?

The InChIKey is ZIRYQHSNCQNCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-15-5-8-18(9-6-15)25-27-16(2)23(33-25)19-14-20(29-28-19)24(30)26-12-11-17-7-10-21(31-3)22(13-17)32-4/h5-10,13-14H,11-12H2,1-4H3,(H,26,30)(H,28,29).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 45498891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).