(4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one

C12H13N3O — CID 2818463

IUPAC(4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one
SMILESCN(C)/C=C1\C(=O)NN=C1c1ccccc1
InChIInChI=1S/C12H13N3O/c1-15(2)8-10-11(13-14-12(10)16)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,16)/b10-8-
InChIKeyRNQUOZAYQLCWJQ-NTMALXAHSA-N
MW215.26 g/mol
LogP0.97
Rot. Bonds2

About (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one

(4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one (PubChem CID 2818463) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one
PubChem CID2818463
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one
SMILESCN(C)/C=C1\C(=O)NN=C1c1ccccc1
InChIInChI=1S/C12H13N3O/c1-15(2)8-10-11(13-14-12(10)16)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,16)/b10-8-
InChIKeyRNQUOZAYQLCWJQ-NTMALXAHSA-N
XLogP0.97
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one (CID 2818463) is (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one is CN(C)/C=C1\C(=O)NN=C1c1ccccc1.
What is the InChIKey of (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one?
The InChIKey is RNQUOZAYQLCWJQ-NTMALXAHSA-N. The full InChI is InChI=1S/C12H13N3O/c1-15(2)8-10-11(13-14-12(10)16)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,16)/b10-8-.
What are the key properties of (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one?
(4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one has a molecular weight of 215.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(dimethylaminomethylidene)-3-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 2818463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).