N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C₃₁H₂₂N₈O₂ — CID 53231258

About N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 53231258) has the molecular formula C₃₁H₂₂N₈O₂ and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 53231258
• Molecular Formula: C₃₁H₂₂N₈O₂
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1cc(C(=O)c2nn(-c3ccccc3)nc2NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c2ccccc21
• InChI: InChI=1S/C31H22N8O2/c1-37-19-24(22-14-8-9-15-26(22)37)28(40)27-29(36-39(35-27)21-12-6-3-7-13-21)34-31(41)23-18-33-38-25(16-17-32-30(23)38)20-10-4-2-5-11-20/h2-19H,1H3,(H,34,36,41)
• InChIKey: JRLLGHLBGRSATL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 112.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 53231258) is N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(C(=O)c2nn(-c3ccccc3)nc2NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c2ccccc21.

What is the InChIKey of N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JRLLGHLBGRSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N8O2/c1-37-19-24(22-14-8-9-15-26(22)37)28(40)27-29(36-39(35-27)21-12-6-3-7-13-21)34-31(41)23-18-33-38-25(16-17-32-30(23)38)20-10-4-2-5-11-20/h2-19H,1H3,(H,34,36,41).

What are the key properties of N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 53231258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53231258 — identifiers, structure, computed properties (public domain)

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