(5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H24F3N5O7 — CID 1368830

About (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1368830) has the molecular formula C24H24F3N5O7 and a molecular weight of 551.48 g/mol. Its IUPAC name is (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 1368830
• Molecular Formula: C24H24F3N5O7
• Molecular Weight: 551.48 g/mol
• Exact Mass: 551.16
• IUPAC Name: (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1cc(NC(=O)c2cnn3c2N[C@H](c2cc(OC)c(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H24F3N5O7/c1-36-15-8-13(7-14(9-15)32(34)35)29-23(33)16-11-28-31-20(24(25,26)27)10-17(30-22(16)31)12-5-18(37-2)21(39-4)19(6-12)38-3/h5-9,11,17,20,30H,10H2,1-4H3,(H,29,33)/t17-,20+/m0/s1
• InChIKey: ROPMILJZRFXRJB-FXAWDEMLSA-N
• XLogP: 4.74
• TPSA: 139.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
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 (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1368830) is (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cc(NC(=O)c2cnn3c2N[C@H](c2cc(OC)c(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1.

What is the InChIKey of (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ROPMILJZRFXRJB-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H24F3N5O7/c1-36-15-8-13(7-14(9-15)32(34)35)29-23(33)16-11-28-31-20(24(25,26)27)10-17(30-22(16)31)12-5-18(37-2)21(39-4)19(6-12)38-3/h5-9,11,17,20,30H,10H2,1-4H3,(H,29,33)/t17-,20+/m0/s1.

What are the key properties of (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 551.48 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1368830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).