1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one

C15H14N2O2 — CID 57167351

IUPAC1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one
SMILESO=C1C(=CO)CCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C15H14N2O2/c18-10-12-6-7-14-13(15(12)19)8-16-17(14)9-11-4-2-1-3-5-11/h1-5,8,10,18H,6-7,9H2
InChIKeyFZERJRHZFMBWLO-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.50
Rot. Bonds2

About 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one

1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one (PubChem CID 57167351) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one
PubChem CID57167351
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one
SMILESO=C1C(=CO)CCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C15H14N2O2/c18-10-12-6-7-14-13(15(12)19)8-16-17(14)9-11-4-2-1-3-5-11/h1-5,8,10,18H,6-7,9H2
InChIKeyFZERJRHZFMBWLO-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one?
The IUPAC name of 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one (CID 57167351) is 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one?
The canonical SMILES for 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one is O=C1C(=CO)CCc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one?
The InChIKey is FZERJRHZFMBWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-10-12-6-7-14-13(15(12)19)8-16-17(14)9-11-4-2-1-3-5-11/h1-5,8,10,18H,6-7,9H2.
What are the key properties of 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one?
1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one has a molecular weight of 254.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(hydroxymethylidene)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 57167351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).