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

C17H13F5N4O — CID 19580482

IUPAC(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
SMILESCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C17H13F5N4O/c1-10-8-11(23-25(10)2)9-13-14(16(18,19)17(20,21)22)24-26(15(13)27)12-6-4-3-5-7-12/h3-9H,1-2H3/b13-9+
InChIKeyOMFWHYZSLFSCPC-UKTHLTGXSA-N
MW384.31 g/mol
LogP3.71
Rot. Bonds3

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

(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one (PubChem CID 19580482) has the molecular formula C17H13F5N4O and a molecular weight of 384.31 g/mol. Its IUPAC name is (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
PubChem CID19580482
Molecular FormulaC17H13F5N4O
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
SMILESCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C17H13F5N4O/c1-10-8-11(23-25(10)2)9-13-14(16(18,19)17(20,21)22)24-26(15(13)27)12-6-4-3-5-7-12/h3-9H,1-2H3/b13-9+
InChIKeyOMFWHYZSLFSCPC-UKTHLTGXSA-N
XLogP3.71
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one (CID 19580482) is (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one is Cc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)C(F)(F)F)nn1C.
What is the InChIKey of (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one?
The InChIKey is OMFWHYZSLFSCPC-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H13F5N4O/c1-10-8-11(23-25(10)2)9-13-14(16(18,19)17(20,21)22)24-26(15(13)27)12-6-4-3-5-7-12/h3-9H,1-2H3/b13-9+.
What are the key properties of (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one?
(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one has a molecular weight of 384.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one is sourced from PubChem (CID 19580482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).