(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one

C18H17N3O2 — CID 2860693

IUPAC(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\N(O)Cc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-14-17(13-20(23)12-15-8-4-2-5-9-15)18(22)21(19-14)16-10-6-3-7-11-16/h2-11,13,23H,12H2,1H3/b17-13-
InChIKeyHHOCYUXQKOMOKB-LGMDPLHJSA-N
MW307.35 g/mol
LogP3.18
Rot. Bonds4

About (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 2860693) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID2860693
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\N(O)Cc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-14-17(13-20(23)12-15-8-4-2-5-9-15)18(22)21(19-14)16-10-6-3-7-11-16/h2-11,13,23H,12H2,1H3/b17-13-
InChIKeyHHOCYUXQKOMOKB-LGMDPLHJSA-N
XLogP3.18
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 2860693) is (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\N(O)Cc1ccccc1.
What is the InChIKey of (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is HHOCYUXQKOMOKB-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-14-17(13-20(23)12-15-8-4-2-5-9-15)18(22)21(19-14)16-10-6-3-7-11-16/h2-11,13,23H,12H2,1H3/b17-13-.
What are the key properties of (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 307.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2860693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).