(4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one

C17H12N2O4 — CID 74982306

IUPAC(4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one
SMILESO=C1/C(=C\c2cccc(O)c2)C=NN1C(=O)c1ccccc1O
InChIInChI=1S/C17H12N2O4/c20-13-5-3-4-11(9-13)8-12-10-18-19(16(12)22)17(23)14-6-1-2-7-15(14)21/h1-10,20-21H/b12-8-
InChIKeyBIUMRDHYCWGNLD-WQLSENKSSA-N
MW308.29 g/mol
LogP2.15
Rot. Bonds2

About (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one

(4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one (PubChem CID 74982306) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one
PubChem CID74982306
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one
SMILESO=C1/C(=C\c2cccc(O)c2)C=NN1C(=O)c1ccccc1O
InChIInChI=1S/C17H12N2O4/c20-13-5-3-4-11(9-13)8-12-10-18-19(16(12)22)17(23)14-6-1-2-7-15(14)21/h1-10,20-21H/b12-8-
InChIKeyBIUMRDHYCWGNLD-WQLSENKSSA-N
XLogP2.15
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one (CID 74982306) is (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one is O=C1/C(=C\c2cccc(O)c2)C=NN1C(=O)c1ccccc1O.
What is the InChIKey of (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is BIUMRDHYCWGNLD-WQLSENKSSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-13-5-3-4-11(9-13)8-12-10-18-19(16(12)22)17(23)14-6-1-2-7-15(14)21/h1-10,20-21H/b12-8-.
What are the key properties of (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one?
(4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 308.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 74982306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).