ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate

C17H20N4O4 — CID 135451740

IUPACethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O
InChIInChI=1S/C17H20N4O4/c1-5-25-17(24)15(12(3)22)19-18-14-11(2)20(4)21(16(14)23)13-9-7-6-8-10-13/h6-10,22H,5H2,1-4H3/b15-12-,19-18+
InChIKeyRJWLVJYITXNZBL-PYJMFKHCSA-N
MW344.37 g/mol
LogP2.92
Rot. Bonds5

About ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate

ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135451740) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135451740
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O
InChIInChI=1S/C17H20N4O4/c1-5-25-17(24)15(12(3)22)19-18-14-11(2)20(4)21(16(14)23)13-9-7-6-8-10-13/h6-10,22H,5H2,1-4H3/b15-12-,19-18+
InChIKeyRJWLVJYITXNZBL-PYJMFKHCSA-N
XLogP2.92
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate (CID 135451740) is ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O.
What is the InChIKey of ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is RJWLVJYITXNZBL-PYJMFKHCSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-5-25-17(24)15(12(3)22)19-18-14-11(2)20(4)21(16(14)23)13-9-7-6-8-10-13/h6-10,22H,5H2,1-4H3/b15-12-,19-18+.
What are the key properties of ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 344.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135451740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).