(E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C27H23F3N5O4+ — CID 91481160

About (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 91481160) has the molecular formula C27H23F3N5O4+ and a molecular weight of 538.51 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 91481160
• Molecular Formula: C27H23F3N5O4+
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.17
• IUPAC Name: (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: COc1cc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(-[n+]3[nH]c(C(F)(F)F)cc3C)n2)cc(C(C)=O)c1
• InChI: InChI=1S/C27H22F3N5O4/c1-15-9-23(27(28,29)30)34-35(15)25-22(18-6-4-5-17(10-18)7-8-24(37)38)14-31-26(33-25)32-20-11-19(16(2)36)12-21(13-20)39-3/h4-14H,1-3H3,(H2,31,32,33,37,38)/p+1/b8-7+
• InChIKey: IYDPPJYWXVAIEG-BQYQJAHWSA-O
• XLogP: 5.13
• TPSA: 121.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 91481160) is (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is COc1cc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(-[n+]3[nH]c(C(F)(F)F)cc3C)n2)cc(C(C)=O)c1.

What is the InChIKey of (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is IYDPPJYWXVAIEG-BQYQJAHWSA-O. The full InChI is InChI=1S/C27H22F3N5O4/c1-15-9-23(27(28,29)30)34-35(15)25-22(18-6-4-5-17(10-18)7-8-24(37)38)14-31-26(33-25)32-20-11-19(16(2)36)12-21(13-20)39-3/h4-14H,1-3H3,(H2,31,32,33,37,38)/p+1/b8-7+.

What are the key properties of (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

(E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 538.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-(3-acetyl-5-methoxyanilino)-4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91481160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).