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

C17H13F5N4O — CID 4774654

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
SMILESCc1nn(C)cc1C=C1C(=O)N(c2ccccc2)N=C1C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F5N4O/c1-10-11(9-25(2)23-10)8-13-14(16(18,19)17(20,21)22)24-26(15(13)27)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyLACHWMPXGKCRCA-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.71
Rot. Bonds3

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

4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one (PubChem CID 4774654) has the molecular formula C17H13F5N4O and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
PubChem CID4774654
Molecular FormulaC17H13F5N4O
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
SMILESCc1nn(C)cc1C=C1C(=O)N(c2ccccc2)N=C1C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F5N4O/c1-10-11(9-25(2)23-10)8-13-14(16(18,19)17(20,21)22)24-26(15(13)27)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyLACHWMPXGKCRCA-UHFFFAOYSA-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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Related Compounds

4-[(1,3-dimethylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4774218
(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
CID 19580482
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
(4Z)-4-[(4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754370
5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91471615
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
CID 76636223
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754472
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one (CID 4774654) is 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one is Cc1nn(C)cc1C=C1C(=O)N(c2ccccc2)N=C1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one?
The InChIKey is LACHWMPXGKCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O/c1-10-11(9-25(2)23-10)8-13-14(16(18,19)17(20,21)22)24-26(15(13)27)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one?
4-[(1,3-dimethylpyrazol-4-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 4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one is sourced from PubChem (CID 4774654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).