1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole

C62H58N24O4 — CID 139174995

About 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole

1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole (PubChem CID 139174995) has the molecular formula C62H58N24O4 and a molecular weight of 1203.31 g/mol. Its IUPAC name is 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole.

Molecular Properties

• Compound Name: 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
• PubChem CID: 139174995
• Molecular Formula: C62H58N24O4
• Molecular Weight: 1203.31 g/mol
• Exact Mass: 1202.51
• IUPAC Name: 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
• SMILES: C(#Cc1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1)c1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C62H58N24O4/c1-15-63-75(27-1)59(76-28-2-16-64-76,77-29-3-17-65-77)49-87-45-55-39-53(40-56(43-55)46-88-50-60(78-30-4-18-66-78,79-31-5-19-67-79)80-32-6-20-68-80)13-14-54-41-57(47-89-51-61(81-33-7-21-69-81,82-34-8-22-70-82)83-35-9-23-71-83)44-58(42-54)48-90-52-62(84-36-10-24-72-84,85-37-11-25-73-85)86-38-12-26-74-86/h1-12,15-44H,45-52H2
• InChIKey: RZYMPFVVYROXGV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 250.76 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.31
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole?

The IUPAC name of 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole (CID 139174995) is 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole.

What is the SMILES notation for 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole?

The canonical SMILES for 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole is C(#Cc1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1)c1cc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc(COCC(n2cccn2)(n2cccn2)n2cccn2)c1.

What is the InChIKey of 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole?

The InChIKey is RZYMPFVVYROXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N24O4/c1-15-63-75(27-1)59(76-28-2-16-64-76,77-29-3-17-65-77)49-87-45-55-39-53(40-56(43-55)46-88-50-60(78-30-4-18-66-78,79-31-5-19-67-79)80-32-6-20-68-80)13-14-54-41-57(47-89-51-61(81-33-7-21-69-81,82-34-8-22-70-82)83-35-9-23-71-83)44-58(42-54)48-90-52-62(84-36-10-24-72-84,85-37-11-25-73-85)86-38-12-26-74-86/h1-12,15-44H,45-52H2.

What are the key properties of 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole?

1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole has a molecular weight of 1203.31 g/mol, XLogP of 5.14, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[2-[3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole is sourced from PubChem (CID 139174995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).