(E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H22ClN5O2 — CID 122311356

About (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 122311356) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 122311356
• Molecular Formula: C25H22ClN5O2
• Molecular Weight: 459.94 g/mol
• Exact Mass: 459.15
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: Cc1nn(-c2cc(Oc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)ncn2)c(C)c1C
• InChI: InChI=1S/C25H22ClN5O2/c1-16-17(2)30-31(18(16)3)23-14-25(28-15-27-23)33-22-11-9-21(10-12-22)29-24(32)13-6-19-4-7-20(26)8-5-19/h4-15H,1-3H3,(H,29,32)/b13-6+
• InChIKey: MDVRKSBJKJNHBC-AWNIVKPZSA-N
• XLogP: 5.69
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.94
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 122311356) is (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is Cc1nn(-c2cc(Oc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)ncn2)c(C)c1C.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is MDVRKSBJKJNHBC-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-16-17(2)30-31(18(16)3)23-14-25(28-15-27-23)33-22-11-9-21(10-12-22)29-24(32)13-6-19-4-7-20(26)8-5-19/h4-15H,1-3H3,(H,29,32)/b13-6+.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 459.94 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122311356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).