4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one

C28H24N8O2 — CID 135983853

IUPAC4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one
SMILES[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H24N8O2/c1-28(2,3)24-22(29-4)25(34(33-24)21-17-11-12-18-30-21)32-31-23-26(37)35(19-13-7-5-8-14-19)36(27(23)38)20-15-9-6-10-16-20/h5-18,37H,1-3H3/b32-31+
InChIKeyFJLVAKBFRJUJHR-QNEJGDQOSA-N
MW504.55 g/mol
LogP6.18
Rot. Bonds5

About 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one

4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one (PubChem CID 135983853) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one
PubChem CID135983853
Molecular FormulaC28H24N8O2
Molecular Weight504.55 g/mol
Exact Mass504.20
IUPAC Name4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one
SMILES[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H24N8O2/c1-28(2,3)24-22(29-4)25(34(33-24)21-17-11-12-18-30-21)32-31-23-26(37)35(19-13-7-5-8-14-19)36(27(23)38)20-15-9-6-10-16-20/h5-18,37H,1-3H3/b32-31+
InChIKeyFJLVAKBFRJUJHR-QNEJGDQOSA-N
XLogP6.18
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one?
The IUPAC name of 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one (CID 135983853) is 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one?
The canonical SMILES for 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one is [C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one?
The InChIKey is FJLVAKBFRJUJHR-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H24N8O2/c1-28(2,3)24-22(29-4)25(34(33-24)21-17-11-12-18-30-21)32-31-23-26(37)35(19-13-7-5-8-14-19)36(27(23)38)20-15-9-6-10-16-20/h5-18,37H,1-3H3/b32-31+.
What are the key properties of 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one?
4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one has a molecular weight of 504.55 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one is sourced from PubChem (CID 135983853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).