4-benzylidene-1H-pyrazol-5-one

C10H8N2O — CID 54193684

IUPAC4-benzylidene-1H-pyrazol-5-one
SMILESO=C1NN=CC1=Cc1ccccc1
InChIInChI=1S/C10H8N2O/c13-10-9(7-11-12-10)6-8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKeyPKGNMKMLAXMKMC-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.19
Rot. Bonds1

About 4-benzylidene-1H-pyrazol-5-one

4-benzylidene-1H-pyrazol-5-one (PubChem CID 54193684) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 4-benzylidene-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-benzylidene-1H-pyrazol-5-one
PubChem CID54193684
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name4-benzylidene-1H-pyrazol-5-one
SMILESO=C1NN=CC1=Cc1ccccc1
InChIInChI=1S/C10H8N2O/c13-10-9(7-11-12-10)6-8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKeyPKGNMKMLAXMKMC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-1H-pyrazol-5-one?
The IUPAC name of 4-benzylidene-1H-pyrazol-5-one (CID 54193684) is 4-benzylidene-1H-pyrazol-5-one.
What is the SMILES notation for 4-benzylidene-1H-pyrazol-5-one?
The canonical SMILES for 4-benzylidene-1H-pyrazol-5-one is O=C1NN=CC1=Cc1ccccc1.
What is the InChIKey of 4-benzylidene-1H-pyrazol-5-one?
The InChIKey is PKGNMKMLAXMKMC-UHFFFAOYSA-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).
What are the key properties of 4-benzylidene-1H-pyrazol-5-one?
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 4-benzylidene-1H-pyrazol-5-one is sourced from PubChem (CID 54193684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).