(4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one

C16H12N2O4 — CID 5467420

IUPAC(4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one
SMILESCC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccco1
InChIInChI=1S/C16H12N2O4/c1-10-13(9-11-5-4-8-22-11)16(21)18(17-10)15(20)12-6-2-3-7-14(12)19/h2-9,19H,1H3/b13-9+
InChIKeyIYHBAPMFSNXVAJ-UKTHLTGXSA-N
MW296.28 g/mol
LogP2.43
Rot. Bonds2

About (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one

(4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one (PubChem CID 5467420) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one
PubChem CID5467420
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one
SMILESCC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccco1
InChIInChI=1S/C16H12N2O4/c1-10-13(9-11-5-4-8-22-11)16(21)18(17-10)15(20)12-6-2-3-7-14(12)19/h2-9,19H,1H3/b13-9+
InChIKeyIYHBAPMFSNXVAJ-UKTHLTGXSA-N
XLogP2.43
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one (CID 5467420) is (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one is CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccco1.
What is the InChIKey of (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one?
The InChIKey is IYHBAPMFSNXVAJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-10-13(9-11-5-4-8-22-11)16(21)18(17-10)15(20)12-6-2-3-7-14(12)19/h2-9,19H,1H3/b13-9+.
What are the key properties of (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one?
(4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one has a molecular weight of 296.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 5467420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).