5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C25H20N6OS — CID 42272749

About 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 42272749) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
• PubChem CID: 42272749
• Molecular Formula: C25H20N6OS
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.14
• IUPAC Name: 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H](c2ccccc2)c2ccncc2)cnn1-c1nccc(-c2cccs2)n1
• InChI: InChI=1S/C25H20N6OS/c1-17-20(16-28-31(17)25-27-14-11-21(29-25)22-8-5-15-33-22)24(32)30-23(18-6-3-2-4-7-18)19-9-12-26-13-10-19/h2-16,23H,1H3,(H,30,32)/t23-/m0/s1
• InChIKey: DQEIMZQINQUNON-QHCPKHFHSA-N
• XLogP: 4.61
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 42272749) is 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is Cc1c(C(=O)N[C@@H](c2ccccc2)c2ccncc2)cnn1-c1nccc(-c2cccs2)n1.

What is the InChIKey of 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

The InChIKey is DQEIMZQINQUNON-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-17-20(16-28-31(17)25-27-14-11-21(29-25)22-8-5-15-33-22)24(32)30-23(18-6-3-2-4-7-18)19-9-12-26-13-10-19/h2-16,23H,1H3,(H,30,32)/t23-/m0/s1.

What are the key properties of 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 42272749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).