N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C54H42N14O4S — CID 157295727

About N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 157295727) has the molecular formula C54H42N14O4S and a molecular weight of 983.09 g/mol. Its IUPAC name is N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

• Compound Name: N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
• PubChem CID: 157295727
• Molecular Formula: C54H42N14O4S
• Molecular Weight: 983.09 g/mol
• Exact Mass: 982.32
• IUPAC Name: N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
• SMILES: CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12.[C-]#[N+]c1cnn2c(-c3cccc(N(CC)C(C)=O)c3)ccnc12
• InChI: InChI=1S/C20H16N4O2S.C17H11N5O.C17H15N5O/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18;23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12;1-4-21(12(2)23)14-7-5-6-13(10-14)16-8-9-19-17-15(18-3)11-20-22(16)17/h3-12H,1-2H3;1-11H;5-11H,4H2,1-2H3
• InChIKey: BBIBHSGRDSZEEB-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 195.47 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.09
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?

The IUPAC name of N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 157295727) is N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

What is the SMILES notation for N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?

The canonical SMILES for N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12.[C-]#[N+]c1cnn2c(-c3cccc(N(CC)C(C)=O)c3)ccnc12.

What is the InChIKey of N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?

The InChIKey is BBIBHSGRDSZEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S.C17H11N5O.C17H15N5O/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18;23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12;1-4-21(12(2)23)14-7-5-6-13(10-14)16-8-9-19-17-15(18-3)11-20-22(16)17/h3-12H,1-2H3;1-11H;5-11H,4H2,1-2H3.

What are the key properties of N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?

N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 983.09 g/mol, XLogP of 9.41, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[3-(3-isocyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide;N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide;pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 157295727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).