(4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one

C18H14N4OS — CID 6001017

IUPAC(4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C18H14N4OS/c1-12-15(18(23)20-19-12)10-13-11-22(14-6-3-2-4-7-14)21-17(13)16-8-5-9-24-16/h2-11H,1H3,(H,20,23)/b15-10-
InChIKeyDXXTUWLUMLDCIK-GDNBJRDFSA-N
MW334.40 g/mol
LogP3.49
Rot. Bonds3

About (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one

(4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one (PubChem CID 6001017) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one
PubChem CID6001017
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name(4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C18H14N4OS/c1-12-15(18(23)20-19-12)10-13-11-22(14-6-3-2-4-7-14)21-17(13)16-8-5-9-24-16/h2-11H,1H3,(H,20,23)/b15-10-
InChIKeyDXXTUWLUMLDCIK-GDNBJRDFSA-N
XLogP3.49
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The IUPAC name of (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one (CID 6001017) is (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one is CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
The InChIKey is DXXTUWLUMLDCIK-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-12-15(18(23)20-19-12)10-13-11-22(14-6-3-2-4-7-14)21-17(13)16-8-5-9-24-16/h2-11H,1H3,(H,20,23)/b15-10-.
What are the key properties of (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one?
(4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one has a molecular weight of 334.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 6001017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).