N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide

C28H30N6O3 — CID 90519851

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90519851) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 90519851
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2cc(N3CCCC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3)ncn2)cc1
• InChI: InChI=1S/C28H30N6O3/c1-19-26(28(36)34(32(19)2)22-9-5-4-6-10-22)31-27(35)21-8-7-15-33(17-21)25-16-24(29-18-30-25)20-11-13-23(37-3)14-12-20/h4-6,9-14,16,18,21H,7-8,15,17H2,1-3H3,(H,31,35)
• InChIKey: PLAWGEKDAMLXAC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90519851) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide is COc1ccc(-c2cc(N3CCCC(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3)ncn2)cc1.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is PLAWGEKDAMLXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-19-26(28(36)34(32(19)2)22-9-5-4-6-10-22)31-27(35)21-8-7-15-33(17-21)25-16-24(29-18-30-25)20-11-13-23(37-3)14-12-20/h4-6,9-14,16,18,21H,7-8,15,17H2,1-3H3,(H,31,35).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90519851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).