15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

C20H16BrN5O — CID 24887376

IUPAC15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESCC(C)n1cc(-c2nc3c4cc[nH]c(=O)c4c4cc(Br)ccc4c3[nH]2)cn1
InChIInChI=1S/C20H16BrN5O/c1-10(2)26-9-11(8-23-26)19-24-17-13-4-3-12(21)7-15(13)16-14(18(17)25-19)5-6-22-20(16)27/h3-10H,1-2H3,(H,22,27)(H,24,25)
InChIKeyLVQAJMZOYSUVJR-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.76
Rot. Bonds2

About 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (PubChem CID 24887376) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
PubChem CID24887376
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC Name15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESCC(C)n1cc(-c2nc3c4cc[nH]c(=O)c4c4cc(Br)ccc4c3[nH]2)cn1
InChIInChI=1S/C20H16BrN5O/c1-10(2)26-9-11(8-23-26)19-24-17-13-4-3-12(21)7-15(13)16-14(18(17)25-19)5-6-22-20(16)27/h3-10H,1-2H3,(H,22,27)(H,24,25)
InChIKeyLVQAJMZOYSUVJR-UHFFFAOYSA-N
XLogP4.76
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (CID 24887376) is 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is CC(C)n1cc(-c2nc3c4cc[nH]c(=O)c4c4cc(Br)ccc4c3[nH]2)cn1.
What is the InChIKey of 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The InChIKey is LVQAJMZOYSUVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O/c1-10(2)26-9-11(8-23-26)19-24-17-13-4-3-12(21)7-15(13)16-14(18(17)25-19)5-6-22-20(16)27/h3-10H,1-2H3,(H,22,27)(H,24,25).
What are the key properties of 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one has a molecular weight of 422.29 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 24887376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).