3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H17ClF3N5O4S — CID 4043214

About 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4043214) has the molecular formula C24H17ClF3N5O4S and a molecular weight of 563.95 g/mol. Its IUPAC name is 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 4043214
• Molecular Formula: C24H17ClF3N5O4S
• Molecular Weight: 563.95 g/mol
• Exact Mass: 563.06
• IUPAC Name: 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F
• InChI: InChI=1S/C24H17ClF3N5O4S/c25-20-21(31-32-19(24(26,27)28)12-17(30-22(20)32)18-7-4-8-38-18)23(34)29-13-9-14(33(35)36)11-16(10-13)37-15-5-2-1-3-6-15/h1-11,17,19,30H,12H2,(H,29,34)
• InChIKey: KFXBECWPPMHJFR-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 111.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.95
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4043214) is 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F.

What is the InChIKey of 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is KFXBECWPPMHJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O4S/c25-20-21(31-32-19(24(26,27)28)12-17(30-22(20)32)18-7-4-8-38-18)23(34)29-13-9-14(33(35)36)11-16(10-13)37-15-5-2-1-3-6-15/h1-11,17,19,30H,12H2,(H,29,34).

What are the key properties of 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 563.95 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4043214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).