(E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide

C26H23N5O3 — CID 135439819

IUPAC(E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide
SMILESCc1c(/N=N/C(C(=O)Nc2ccccc2)=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H23N5O3/c1-18-22(26(34)31(30(18)2)21-16-10-5-11-17-21)28-29-23(24(32)19-12-6-3-7-13-19)25(33)27-20-14-8-4-9-15-20/h3-17,32H,1-2H3,(H,27,33)/b24-23+,29-28+
InChIKeyNIWMJYYSHXSQLW-XOVRUXCFSA-N
MW453.50 g/mol
LogP5.13
Rot. Bonds6

About (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide

(E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide (PubChem CID 135439819) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide
PubChem CID135439819
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name(E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide
SMILESCc1c(/N=N/C(C(=O)Nc2ccccc2)=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H23N5O3/c1-18-22(26(34)31(30(18)2)21-16-10-5-11-17-21)28-29-23(24(32)19-12-6-3-7-13-19)25(33)27-20-14-8-4-9-15-20/h3-17,32H,1-2H3,(H,27,33)/b24-23+,29-28+
InChIKeyNIWMJYYSHXSQLW-XOVRUXCFSA-N
XLogP5.13
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide?
The IUPAC name of (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide (CID 135439819) is (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide.
What is the SMILES notation for (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide?
The canonical SMILES for (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide is Cc1c(/N=N/C(C(=O)Nc2ccccc2)=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide?
The InChIKey is NIWMJYYSHXSQLW-XOVRUXCFSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-18-22(26(34)31(30(18)2)21-16-10-5-11-17-21)28-29-23(24(32)19-12-6-3-7-13-19)25(33)27-20-14-8-4-9-15-20/h3-17,32H,1-2H3,(H,27,33)/b24-23+,29-28+.
What are the key properties of (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide?
(E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide has a molecular weight of 453.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxy-N,3-diphenylprop-2-enamide is sourced from PubChem (CID 135439819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).