(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one

C18H13N3O5 — CID 5467415

IUPAC(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O5/c1-11-15(10-12-5-4-6-13(9-12)21(25)26)18(24)20(19-11)17(23)14-7-2-3-8-16(14)22/h2-10,22H,1H3/b15-10+
InChIKeyHXYGLTUSEVOSIG-XNTDXEJSSA-N
MW351.32 g/mol
LogP2.74
Rot. Bonds3

About (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one

(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (PubChem CID 5467415) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
PubChem CID5467415
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O5/c1-11-15(10-12-5-4-6-13(9-12)21(25)26)18(24)20(19-11)17(23)14-7-2-3-8-16(14)22/h2-10,22H,1H3/b15-10+
InChIKeyHXYGLTUSEVOSIG-XNTDXEJSSA-N
XLogP2.74
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (CID 5467415) is (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The InChIKey is HXYGLTUSEVOSIG-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-11-15(10-12-5-4-6-13(9-12)21(25)26)18(24)20(19-11)17(23)14-7-2-3-8-16(14)22/h2-10,22H,1H3/b15-10+.
What are the key properties of (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one has a molecular weight of 351.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5467415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).