(4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one

C13H11N5O2 — CID 24741815

IUPAC(4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESNC1=NNC(=O)/C1=C/C1C(=O)NN=C1c1ccccc1
InChIInChI=1S/C13H11N5O2/c14-11-9(13(20)18-16-11)6-8-10(15-17-12(8)19)7-4-2-1-3-5-7/h1-6,8H,(H2,14,16)(H,17,19)(H,18,20)/b9-6+
InChIKeyVQWSCHSFTGKVQT-RMKNXTFCSA-N
MW269.26 g/mol
LogP-0.53
Rot. Bonds2

About (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one

(4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one (PubChem CID 24741815) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
PubChem CID24741815
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name(4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESNC1=NNC(=O)/C1=C/C1C(=O)NN=C1c1ccccc1
InChIInChI=1S/C13H11N5O2/c14-11-9(13(20)18-16-11)6-8-10(15-17-12(8)19)7-4-2-1-3-5-7/h1-6,8H,(H2,14,16)(H,17,19)(H,18,20)/b9-6+
InChIKeyVQWSCHSFTGKVQT-RMKNXTFCSA-N
XLogP-0.53
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-(methoxyiminomethyl)-3-phenyl-1,4-dihydropyrazol-5-one
CID 3780194
(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 125477997
(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
CID 66966167
4-benzylidene-3-phenyl-1H-pyrazol-5-one
CID 85436313
4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one
CID 71415240
(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-phenyl-1H-pyrazol-5-one
CID 11402511
1-phenyl-6,8,9,9a-tetrahydro-3H-[1,3]thiazino[3,4-d][1,2,4]triazin-4-one
CID 66965420
2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepine-3-carbaldehyde
CID 13199476
3-phenyl-4-prop-2-enyl-4,5-dihydro-1H-pyridazin-6-one
CID 70523161
(5S)-5-methyl-3-phenyl-4,5-dihydro-1H-pyridazin-6-one
CID 11159775
N-[(Z)-(4,6-dioxo-3-phenyl-1H-pyridazin-5-ylidene)methyl]-N-phenylacetamide
CID 110272679
2-[(R)-(4-fluorophenyl)-[(4S)-5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
CID 685988

Frequently Asked Questions

What is the IUPAC name of (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The IUPAC name of (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one (CID 24741815) is (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one is NC1=NNC(=O)/C1=C/C1C(=O)NN=C1c1ccccc1.
What is the InChIKey of (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The InChIKey is VQWSCHSFTGKVQT-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-11-9(13(20)18-16-11)6-8-10(15-17-12(8)19)7-4-2-1-3-5-7/h1-6,8H,(H2,14,16)(H,17,19)(H,18,20)/b9-6+.
What are the key properties of (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
(4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one has a molecular weight of 269.26 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-amino-4-[(5-oxo-3-phenyl-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 24741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).