4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one

C19H16N4O2 — CID 4516188

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one
SMILESCc1c(C=C2C(=O)N(c3ccccc3)N=C2c2ccco2)cnn1C
InChIInChI=1S/C19H16N4O2/c1-13-14(12-20-22(13)2)11-16-18(17-9-6-10-25-17)21-23(19(16)24)15-7-4-3-5-8-15/h3-12H,1-2H3
InChIKeyDGDKCPYKOGCXMB-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.16
Rot. Bonds3

About 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one

4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one (PubChem CID 4516188) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one
PubChem CID4516188
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one
SMILESCc1c(C=C2C(=O)N(c3ccccc3)N=C2c2ccco2)cnn1C
InChIInChI=1S/C19H16N4O2/c1-13-14(12-20-22(13)2)11-16-18(17-9-6-10-25-17)21-23(19(16)24)15-7-4-3-5-8-15/h3-12H,1-2H3
InChIKeyDGDKCPYKOGCXMB-UHFFFAOYSA-N
XLogP3.16
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
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 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one (CID 4516188) is 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one is Cc1c(C=C2C(=O)N(c3ccccc3)N=C2c2ccco2)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one?
The InChIKey is DGDKCPYKOGCXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-13-14(12-20-22(13)2)11-16-18(17-9-6-10-25-17)21-23(19(16)24)15-7-4-3-5-8-15/h3-12H,1-2H3.
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one?
4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one has a molecular weight of 332.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(furan-2-yl)-2-phenylpyrazol-3-one is sourced from PubChem (CID 4516188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).