1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine

C42H36Cl2N12O2 — CID 90951684

About 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine

1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine (PubChem CID 90951684) has the molecular formula C42H36Cl2N12O2 and a molecular weight of 811.74 g/mol. Its IUPAC name is 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine.

Molecular Properties

• Compound Name: 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine
• PubChem CID: 90951684
• Molecular Formula: C42H36Cl2N12O2
• Molecular Weight: 811.74 g/mol
• Exact Mass: 810.25
• IUPAC Name: 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine
• SMILES: CCOc1c(C)c(C)nn1-c1cc(-c2ccnc(N(c3cccc(Cl)c3)N(c3cccc(Cl)c3)c3nccc(-c4ccnc(-n5ncc(C)c5OC)c4)n3)n2)ccn1
• InChI: InChI=1S/C42H36Cl2N12O2/c1-6-58-40-27(3)28(4)52-54(40)38-22-30(14-18-46-38)36-16-20-48-42(51-36)56(34-12-8-10-32(44)24-34)55(33-11-7-9-31(43)23-33)41-47-19-15-35(50-41)29-13-17-45-37(21-29)53-39(57-5)26(2)25-49-53/h7-25H,6H2,1-5H3
• InChIKey: ZIAYZORXSKXXDG-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 137.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.74
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine?

The IUPAC name of 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine (CID 90951684) is 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine.

What is the SMILES notation for 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine?

The canonical SMILES for 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine is CCOc1c(C)c(C)nn1-c1cc(-c2ccnc(N(c3cccc(Cl)c3)N(c3cccc(Cl)c3)c3nccc(-c4ccnc(-n5ncc(C)c5OC)c4)n3)n2)ccn1.

What is the InChIKey of 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine?

The InChIKey is ZIAYZORXSKXXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36Cl2N12O2/c1-6-58-40-27(3)28(4)52-54(40)38-22-30(14-18-46-38)36-16-20-48-42(51-36)56(34-12-8-10-32(44)24-34)55(33-11-7-9-31(43)23-33)41-47-19-15-35(50-41)29-13-17-45-37(21-29)53-39(57-5)26(2)25-49-53/h7-25H,6H2,1-5H3.

What are the key properties of 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine?

1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine has a molecular weight of 811.74 g/mol, XLogP of 9.29, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-bis(3-chlorophenyl)-1-[4-[2-(5-ethoxy-3,4-dimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]-2-[4-[2-(5-methoxy-4-methylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-yl]hydrazine is sourced from PubChem (CID 90951684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).