(E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C25H22F3N5O4 — CID 89082022

About (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 89082022) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 89082022
• Molecular Formula: C25H22F3N5O4
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.16
• IUPAC Name: (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: COc1cc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(N3C=CC(C(F)(F)F)N3)n2)cc(OC)c1
• InChI: InChI=1S/C25H22F3N5O4/c1-36-18-11-17(12-19(13-18)37-2)30-24-29-14-20(16-5-3-4-15(10-16)6-7-22(34)35)23(31-24)33-9-8-21(32-33)25(26,27)28/h3-14,21,32H,1-2H3,(H,34,35)(H,29,30,31)/b7-6+
• InChIKey: MANMCDWYXFSHKS-VOTSOKGWSA-N
• XLogP: 4.77
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 89082022) is (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is COc1cc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(N3C=CC(C(F)(F)F)N3)n2)cc(OC)c1.

What is the InChIKey of (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is MANMCDWYXFSHKS-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-36-18-11-17(12-19(13-18)37-2)30-24-29-14-20(16-5-3-4-15(10-16)6-7-22(34)35)23(31-24)33-9-8-21(32-33)25(26,27)28/h3-14,21,32H,1-2H3,(H,34,35)(H,29,30,31)/b7-6+.

What are the key properties of (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

(E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 513.48 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89082022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).