(4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one

C20H16N4O — CID 6258408

IUPAC(4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H16N4O/c1-14-18(20(25)22-21-14)12-16-13-24(17-10-6-3-7-11-17)23-19(16)15-8-4-2-5-9-15/h2-13H,1H3,(H,22,25)/b18-12-
InChIKeyDGSFFYVACCJJGR-PDGQHHTCSA-N
MW328.38 g/mol
LogP3.43
Rot. Bonds3

About (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one

(4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 6258408) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one
PubChem CID6258408
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name(4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H16N4O/c1-14-18(20(25)22-21-14)12-16-13-24(17-10-6-3-7-11-17)23-19(16)15-8-4-2-5-9-15/h2-13H,1H3,(H,22,25)/b18-12-
InChIKeyDGSFFYVACCJJGR-PDGQHHTCSA-N
XLogP3.43
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one (CID 6258408) is (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one is CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one?
The InChIKey is DGSFFYVACCJJGR-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H16N4O/c1-14-18(20(25)22-21-14)12-16-13-24(17-10-6-3-7-11-17)23-19(16)15-8-4-2-5-9-15/h2-13H,1H3,(H,22,25)/b18-12-.
What are the key properties of (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one?
(4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 328.38 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 6258408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).