5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H18F3N5O4 — CID 19451295

About 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19451295) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19451295
• Molecular Formula: C24H18F3N5O4
• Molecular Weight: 497.43 g/mol
• Exact Mass: 497.13
• IUPAC Name: 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(Oc2cc(NC(=O)c3cnn4c(C(F)(F)F)cc(C5CC5)nc34)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H18F3N5O4/c1-13-2-6-17(7-3-13)36-18-9-15(8-16(10-18)32(34)35)29-23(33)19-12-28-31-21(24(25,26)27)11-20(14-4-5-14)30-22(19)31/h2-3,6-12,14H,4-5H2,1H3,(H,29,33)
• InChIKey: UCJRRFZACPNPRC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19451295) is 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(Oc2cc(NC(=O)c3cnn4c(C(F)(F)F)cc(C5CC5)nc34)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UCJRRFZACPNPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-13-2-6-17(7-3-13)36-18-9-15(8-16(10-18)32(34)35)29-23(33)19-12-28-31-21(24(25,26)27)11-20(14-4-5-14)30-22(19)31/h2-3,6-12,14H,4-5H2,1H3,(H,29,33).

What are the key properties of 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 497.43 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19451295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).