N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₃₁H₂₃N₉O₂ — CID 53231261

About N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 53231261) has the molecular formula C₃₁H₂₃N₉O₂ and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 53231261
• Molecular Formula: C₃₁H₂₃N₉O₂
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.20
• IUPAC Name: N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cccc(-c2ccnc3c(C(=O)Nc4nn(-c5ccccc5)nc4C(=O)c4cn(C)c5ccccc45)cnn23)n1
• InChI: InChI=1S/C31H23N9O2/c1-19-9-8-13-24(34-19)26-15-16-32-30-22(17-33-39(26)30)31(42)35-29-27(36-40(37-29)20-10-4-3-5-11-20)28(41)23-18-38(2)25-14-7-6-12-21(23)25/h3-18H,1-2H3,(H,35,37,42)
• InChIKey: NNYBQZXOLDIZQT-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 124.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 53231261) is N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cccc(-c2ccnc3c(C(=O)Nc4nn(-c5ccccc5)nc4C(=O)c4cn(C)c5ccccc45)cnn23)n1.

What is the InChIKey of N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NNYBQZXOLDIZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N9O2/c1-19-9-8-13-24(34-19)26-15-16-32-30-22(17-33-39(26)30)31(42)35-29-27(36-40(37-29)20-10-4-3-5-11-20)28(41)23-18-38(2)25-14-7-6-12-21(23)25/h3-18H,1-2H3,(H,35,37,42).

What are the key properties of N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-methylindole-3-carbonyl)-2-phenyltriazol-4-yl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 53231261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53231261 — identifiers, structure, computed properties (public domain)

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