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

C27H24N6OS — CID 45228631

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

N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 45228631) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
• PubChem CID: 45228631
• Molecular Formula: C27H24N6OS
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
• SMILES: CC(C)c1c(C(=O)NC(c2ccccc2)c2ccncc2)cnn1-c1nccc(-c2cccs2)n1
• InChI: InChI=1S/C27H24N6OS/c1-18(2)25-21(17-30-33(25)27-29-15-12-22(31-27)23-9-6-16-35-23)26(34)32-24(19-7-4-3-5-8-19)20-10-13-28-14-11-20/h3-18,24H,1-2H3,(H,32,34)
• InChIKey: FWUDBQBLVCEOEQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 45228631) is N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is CC(C)c1c(C(=O)NC(c2ccccc2)c2ccncc2)cnn1-c1nccc(-c2cccs2)n1.

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

The InChIKey is FWUDBQBLVCEOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS/c1-18(2)25-21(17-30-33(25)27-29-15-12-22(31-27)23-9-6-16-35-23)26(34)32-24(19-7-4-3-5-8-19)20-10-13-28-14-11-20/h3-18,24H,1-2H3,(H,32,34).

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

N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 480.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 45228631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).