[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C29H24N6O3 — CID 32704497

About [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 32704497) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 32704497
• Molecular Formula: C29H24N6O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.19
• IUPAC Name: [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: Cc1cc(C)n2nc(C(=O)OCC(=O)N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccccc3)nc2n1
• InChI: InChI=1S/C29H24N6O3/c1-18-14-19(2)34-29(30-18)31-27(33-34)28(37)38-17-26(36)35-25(21-9-4-3-5-10-21)16-24(32-35)23-13-12-20-8-6-7-11-22(20)15-23/h3-15,25H,16-17H2,1-2H3/t25-/m1/s1
• InChIKey: INWVJGLLPGGFTG-RUZDIDTESA-N
• XLogP: 4.43
• TPSA: 102.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 32704497) is [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccccc3)nc2n1.

What is the InChIKey of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is INWVJGLLPGGFTG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H24N6O3/c1-18-14-19(2)34-29(30-18)31-27(33-34)28(37)38-17-26(36)35-25(21-9-4-3-5-10-21)16-24(32-35)23-13-12-20-8-6-7-11-22(20)15-23/h3-15,25H,16-17H2,1-2H3/t25-/m1/s1.

What are the key properties of [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 32704497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).