N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₂₅H₂₄N₄O₃ — CID 5103948

About N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 5103948) has the molecular formula C₂₅H₂₄N₄O₃ and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 5103948
• Molecular Formula: C₂₅H₂₄N₄O₃
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c1C
• InChI: InChI=1S/C25H24N4O3/c1-15-6-4-5-7-19(15)11-20-16(2)28-24-21(13-27-29(24)17(20)3)25(30)26-12-18-8-9-22-23(10-18)32-14-31-22/h4-10,13H,11-12,14H2,1-3H3,(H,26,30)
• InChIKey: KQJHXCOUIPHCRV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 5103948) is N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c1C.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KQJHXCOUIPHCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-6-4-5-7-19(15)11-20-16(2)28-24-21(13-27-29(24)17(20)3)25(30)26-12-18-8-9-22-23(10-18)32-14-31-22/h4-10,13H,11-12,14H2,1-3H3,(H,26,30).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 5103948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5103948 — identifiers, structure, computed properties (public domain)

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