3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione

C21H18N2O2 — CID 2315922

IUPAC3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(C)=O
InChIInChI=1S/C21H18N2O2/c1-15(24)20(16(2)25)13-18-14-23(19-11-7-4-8-12-19)22-21(18)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyFGYBCSJQEDKGKG-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.10
Rot. Bonds5

About 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione

3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione (PubChem CID 2315922) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione
PubChem CID2315922
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(C)=O
InChIInChI=1S/C21H18N2O2/c1-15(24)20(16(2)25)13-18-14-23(19-11-7-4-8-12-19)22-21(18)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyFGYBCSJQEDKGKG-UHFFFAOYSA-N
XLogP4.10
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione (CID 2315922) is 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione is CC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(C)=O.
What is the InChIKey of 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione?
The InChIKey is FGYBCSJQEDKGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-15(24)20(16(2)25)13-18-14-23(19-11-7-4-8-12-19)22-21(18)17-9-5-3-6-10-17/h3-14H,1-2H3.
What are the key properties of 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione?
3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diphenylpyrazol-4-yl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 2315922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).