3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H19ClF3N5O6 — CID 19464388

About 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464388) has the molecular formula C28H19ClF3N5O6 and a molecular weight of 613.94 g/mol. Its IUPAC name is 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19464388
• Molecular Formula: C28H19ClF3N5O6
• Molecular Weight: 613.94 g/mol
• Exact Mass: 613.10
• IUPAC Name: 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(Oc2cc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5cccc(OC)c5)nc4c3Cl)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H19ClF3N5O6/c1-41-18-6-8-19(9-7-18)43-21-12-16(11-17(13-21)37(39)40)33-27(38)25-24(29)26-34-22(15-4-3-5-20(10-15)42-2)14-23(28(30,31)32)36(26)35-25/h3-14H,1-2H3,(H,33,38)
• InChIKey: DUJKHKLWOQRFRQ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.94
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464388) is 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(Oc2cc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5cccc(OC)c5)nc4c3Cl)cc([N+](=O)[O-])c2)cc1.

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

The InChIKey is DUJKHKLWOQRFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N5O6/c1-41-18-6-8-19(9-7-18)43-21-12-16(11-17(13-21)37(39)40)33-27(38)25-24(29)26-34-22(15-4-3-5-20(10-15)42-2)14-23(28(30,31)32)36(26)35-25/h3-14H,1-2H3,(H,33,38).

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

3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 613.94 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).