N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H22N8O — CID 46438956

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 46438956) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 46438956
• Molecular Formula: C22H22N8O
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.19
• IUPAC Name: N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cc(C)n2ncc(C(=O)NCCCc3nn(-c4ccccc4)c(N)c3C#N)c2n1
• InChI: InChI=1S/C22H22N8O/c1-14-11-15(2)29-21(27-14)18(13-26-29)22(31)25-10-6-9-19-17(12-23)20(24)30(28-19)16-7-4-3-5-8-16/h3-5,7-8,11,13H,6,9-10,24H2,1-2H3,(H,25,31)
• InChIKey: UWFQNMDVGVZJJI-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 126.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 46438956) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)NCCCc3nn(-c4ccccc4)c(N)c3C#N)c2n1.

What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UWFQNMDVGVZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-14-11-15(2)29-21(27-14)18(13-26-29)22(31)25-10-6-9-19-17(12-23)20(24)30(28-19)16-7-4-3-5-8-16/h3-5,7-8,11,13H,6,9-10,24H2,1-2H3,(H,25,31).

What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 46438956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).