4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine

C57H50N12O2 — CID 157195711

About 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine

4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine (PubChem CID 157195711) has the molecular formula C57H50N12O2 and a molecular weight of 935.11 g/mol. Its IUPAC name is 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine
• PubChem CID: 157195711
• Molecular Formula: C57H50N12O2
• Molecular Weight: 935.11 g/mol
• Exact Mass: 934.42
• IUPAC Name: 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine
• SMILES: c1cc(-n2ncc3ccc(-c4cn[nH]c4)cc32)cc(N2CCOCC2)n1.c1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4cnn(-c5ccnc(N6CCOCC6)c5)c4c3)cn2)cc1
• InChI: InChI=1S/C38H32N6O.C19H18N6O/c1-4-10-32(11-5-1)38(33-12-6-2-7-13-33,34-14-8-3-9-15-34)43-28-31(27-40-43)29-16-17-30-26-41-44(36(30)24-29)35-18-19-39-37(25-35)42-20-22-45-23-21-42;1-2-15-13-23-25(18(15)9-14(1)16-11-21-22-12-16)17-3-4-20-19(10-17)24-5-7-26-8-6-24/h1-19,24-28H,20-23H2;1-4,9-13H,5-8H2,(H,21,22)
• InChIKey: AQFNABDLROCUPD-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 132.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.11
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine?

The IUPAC name of 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine (CID 157195711) is 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine.

What is the SMILES notation for 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine?

The canonical SMILES for 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine is c1cc(-n2ncc3ccc(-c4cn[nH]c4)cc32)cc(N2CCOCC2)n1.c1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4cnn(-c5ccnc(N6CCOCC6)c5)c4c3)cn2)cc1.

What is the InChIKey of 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine?

The InChIKey is AQFNABDLROCUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O.C19H18N6O/c1-4-10-32(11-5-1)38(33-12-6-2-7-13-33,34-14-8-3-9-15-34)43-28-31(27-40-43)29-16-17-30-26-41-44(36(30)24-29)35-18-19-39-37(25-35)42-20-22-45-23-21-42;1-2-15-13-23-25(18(15)9-14(1)16-11-21-22-12-16)17-3-4-20-19(10-17)24-5-7-26-8-6-24/h1-19,24-28H,20-23H2;1-4,9-13H,5-8H2,(H,21,22).

What are the key properties of 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine?

4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine has a molecular weight of 935.11 g/mol, XLogP of 9.61, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(1H-pyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(1-tritylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 157195711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).