(4E)-4-benzylidene-1H-pyrazol-5-one

C10H8N2O — CID 70602167

IUPAC(4E)-4-benzylidene-1H-pyrazol-5-one
SMILESO=C1NN=C/C1=C\c1ccccc1
InChIInChI=1S/C10H8N2O/c13-10-9(7-11-12-10)6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/b9-6+
InChIKeyPKGNMKMLAXMKMC-RMKNXTFCSA-N
MW172.19 g/mol
LogP1.19
Rot. Bonds1

About (4E)-4-benzylidene-1H-pyrazol-5-one

(4E)-4-benzylidene-1H-pyrazol-5-one (PubChem CID 70602167) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is (4E)-4-benzylidene-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-1H-pyrazol-5-one
PubChem CID70602167
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name(4E)-4-benzylidene-1H-pyrazol-5-one
SMILESO=C1NN=C/C1=C\c1ccccc1
InChIInChI=1S/C10H8N2O/c13-10-9(7-11-12-10)6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/b9-6+
InChIKeyPKGNMKMLAXMKMC-RMKNXTFCSA-N
XLogP1.19
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-6-pyridazone
CID 75106
Acetic acid, cyano-, (phenylmethylene)hydrazide, (E)-
CID 6869220
5-Phenylpyridazin-3(2H)-one
CID 12864815
2-(5-keto-3-pyrazolin-3-yl)-N-[[(E)-2-methyl-3-phenyl-prop-2-enylidene]amino]acetamide
CID 6865615
N'-benzylidene-3-methylenecyclobutanecarbohydrazide
CID 6876974
2-Butenedioic acid (Z)-, mono((phenylmethylene)hydrazide)
CID 5339382
4-phenyl-3(2H)-pyridazinone
CID 13486209
6-oxo-N'-((1E)-phenylmethylidene)-1,6-dihydropyridazine-3-carbohydrazide
CID 6483743
Nsc216981
CID 9554996
1-Methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid (3-phenyl-allylidene)-hydrazide
CID 5333980
6-Styryl-3-pyridazinol
CID 5707072
2-methyl-5-[(E)-2-phenylethenyl]pyridazin-3-one
CID 24750055

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-benzylidene-1H-pyrazol-5-one (CID 70602167) is (4E)-4-benzylidene-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-benzylidene-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-benzylidene-1H-pyrazol-5-one is O=C1NN=C/C1=C\c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-1H-pyrazol-5-one?
The InChIKey is PKGNMKMLAXMKMC-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H8N2O/c13-10-9(7-11-12-10)6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/b9-6+.
What are the key properties of (4E)-4-benzylidene-1H-pyrazol-5-one?
(4E)-4-benzylidene-1H-pyrazol-5-one has a molecular weight of 172.19 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-1H-pyrazol-5-one is sourced from PubChem (CID 70602167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).