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

C23H25N9O2 — CID 90600754

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90600754) has the molecular formula C23H25N9O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 90600754
• Molecular Formula: C23H25N9O2
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.21
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: Cc1c(NC(=O)C2CCCN(c3cc(-n4cncn4)ncn3)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C23H25N9O2/c1-16-21(23(34)32(29(16)2)18-8-4-3-5-9-18)28-22(33)17-7-6-10-30(12-17)19-11-20(26-14-25-19)31-15-24-13-27-31/h3-5,8-9,11,13-15,17H,6-7,10,12H2,1-2H3,(H,28,33)
• InChIKey: XEAJQUBOSUUCJF-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90600754) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

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

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is Cc1c(NC(=O)C2CCCN(c3cc(-n4cncn4)ncn3)C2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is XEAJQUBOSUUCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2/c1-16-21(23(34)32(29(16)2)18-8-4-3-5-9-18)28-22(33)17-7-6-10-30(12-17)19-11-20(26-14-25-19)31-15-24-13-27-31/h3-5,8-9,11,13-15,17H,6-7,10,12H2,1-2H3,(H,28,33).

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90600754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).