N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C23H23N5O3S — CID 42238978

About N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 42238978) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
• PubChem CID: 42238978
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
• SMILES: COc1cccc(CNC(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C)c1OC
• InChI: InChI=1S/C23H23N5O3S/c1-14-11-25-23(27-20(14)19-9-6-10-32-19)28-15(2)17(13-26-28)22(29)24-12-16-7-5-8-18(30-3)21(16)31-4/h5-11,13H,12H2,1-4H3,(H,24,29)
• InChIKey: OPXCWZHUIGEEEE-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 42238978) is N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is COc1cccc(CNC(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C)c1OC.

What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

The InChIKey is OPXCWZHUIGEEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14-11-25-23(27-20(14)19-9-6-10-32-19)28-15(2)17(13-26-28)22(29)24-12-16-7-5-8-18(30-3)21(16)31-4/h5-11,13H,12H2,1-4H3,(H,24,29).

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

N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 42238978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).