7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H23N7O5 — CID 19468781

About 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19468781) has the molecular formula C26H23N7O5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19468781
• Molecular Formula: C26H23N7O5
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.18
• IUPAC Name: 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCn1ncc(-c2ccnc3cc(C(=O)Nc4cc(Oc5ccc(OC)cc5)cc([N+](=O)[O-])c4)nn23)c1C
• InChI: InChI=1S/C26H23N7O5/c1-4-31-16(2)22(15-28-31)24-9-10-27-25-14-23(30-32(24)25)26(34)29-17-11-18(33(35)36)13-21(12-17)38-20-7-5-19(37-3)6-8-20/h5-15H,4H2,1-3H3,(H,29,34)
• InChIKey: LFBFKCKYFYUCKW-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 138.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19468781) is 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1ncc(-c2ccnc3cc(C(=O)Nc4cc(Oc5ccc(OC)cc5)cc([N+](=O)[O-])c4)nn23)c1C.

What is the InChIKey of 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is LFBFKCKYFYUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O5/c1-4-31-16(2)22(15-28-31)24-9-10-27-25-14-23(30-32(24)25)26(34)29-17-11-18(33(35)36)13-21(12-17)38-20-7-5-19(37-3)6-8-20/h5-15H,4H2,1-3H3,(H,29,34).

What are the key properties of 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19468781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).